N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

C58H75N13O5S3 — CID 167520806

IUPACN-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
SMILESCC(C)(C)CC(=O)N1CCC(O)C1.Cc1cc(N(C)c2ccc(-c3cnn(CC4CCCC4)c3C)c(C(=O)NSCCCCCC(N)=O)n2)nnc1Nc1nc2ccccc2s1.Cc1ncsc1-c1ccc([C@H](C)NC=O)cc1
InChIInChI=1S/C35H42N10O2S2.C13H14N2OS.C10H19NO2/c1-22-19-31(41-42-33(22)40-35-38-27-13-8-9-14-28(27)49-35)44(3)30-17-16-25(26-20-37-45(23(26)2)21-24-11-6-7-12-24)32(39-30)34(47)43-48-18-10-4-5-15-29(36)46;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-10(2,3)6-9(13)11-5-4-8(12)7-11/h8-9,13-14,16-17,19-20,24H,4-7,10-12,15,18,21H2,1-3H3,(H2,36,46)(H,43,47)(H,38,40,42);3-9H,1-2H3,(H,14,16);8,12H,4-7H2,1-3H3/t;9-;/m.0./s1
InChIKeyZCFOXNZUPJENLY-QKWFRNNBSA-N
MW1130.52 g/mol
LogP11.03
Rot. Bonds20

About N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (PubChem CID 167520806) has the molecular formula C58H75N13O5S3 and a molecular weight of 1130.52 g/mol. Its IUPAC name is N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

Molecular Properties

Compound NameN-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
PubChem CID167520806
Molecular FormulaC58H75N13O5S3
Molecular Weight1130.52 g/mol
Exact Mass1129.52
IUPAC NameN-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
SMILESCC(C)(C)CC(=O)N1CCC(O)C1.Cc1cc(N(C)c2ccc(-c3cnn(CC4CCCC4)c3C)c(C(=O)NSCCCCCC(N)=O)n2)nnc1Nc1nc2ccccc2s1.Cc1ncsc1-c1ccc([C@H](C)NC=O)cc1
InChIInChI=1S/C35H42N10O2S2.C13H14N2OS.C10H19NO2/c1-22-19-31(41-42-33(22)40-35-38-27-13-8-9-14-28(27)49-35)44(3)30-17-16-25(26-20-37-45(23(26)2)21-24-11-6-7-12-24)32(39-30)34(47)43-48-18-10-4-5-15-29(36)46;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-10(2,3)6-9(13)11-5-4-8(12)7-11/h8-9,13-14,16-17,19-20,24H,4-7,10-12,15,18,21H2,1-3H3,(H2,36,46)(H,43,47)(H,38,40,42);3-9H,1-2H3,(H,14,16);8,12H,4-7H2,1-3H3/t;9-;/m.0./s1
InChIKeyZCFOXNZUPJENLY-QKWFRNNBSA-N
XLogP11.03
TPSA239.37 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.52
LogP ≤ 511.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide with MolForge

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Related Compounds

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-[13-[(3R)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanyltridecanoyl-methylamino]butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 164864497
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonyl-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carboxamide
CID 167520174
ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 167520292
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3-[2-[[14-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-14-oxotetradecyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxamide
CID 164864151
N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
CID 167521034
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[6-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-ethynyl-2-(2-hydroxyethoxy)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
CID 176788422
[(4R)-4-[6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoylamino]-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentyl] dihydrogen phosphate
CID 176788378
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-N-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-(3-methoxy-1-methylindazol-5-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]sulfonylpyridine-2-carboxamide
CID 176788323
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[7-[[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 167521051
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoyl]-methylamino]ethyl]amino]-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 167520563
6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-N-[4-[4-[[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfanyl-3-[5-methyl-1-[(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 167520844
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-N-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctyl]pyridine-2-carboxamide
CID 164864339

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
The IUPAC name of N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (CID 167520806) is N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.
What is the SMILES notation for N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
The canonical SMILES for N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is CC(C)(C)CC(=O)N1CCC(O)C1.Cc1cc(N(C)c2ccc(-c3cnn(CC4CCCC4)c3C)c(C(=O)NSCCCCCC(N)=O)n2)nnc1Nc1nc2ccccc2s1.Cc1ncsc1-c1ccc([C@H](C)NC=O)cc1.
What is the InChIKey of N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
The InChIKey is ZCFOXNZUPJENLY-QKWFRNNBSA-N. The full InChI is InChI=1S/C35H42N10O2S2.C13H14N2OS.C10H19NO2/c1-22-19-31(41-42-33(22)40-35-38-27-13-8-9-14-28(27)49-35)44(3)30-17-16-25(26-20-37-45(23(26)2)21-24-11-6-7-12-24)32(39-30)34(47)43-48-18-10-4-5-15-29(36)46;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-10(2,3)6-9(13)11-5-4-8(12)7-11/h8-9,13-14,16-17,19-20,24H,4-7,10-12,15,18,21H2,1-3H3,(H2,36,46)(H,43,47)(H,38,40,42);3-9H,1-2H3,(H,14,16);8,12H,4-7H2,1-3H3/t;9-;/m.0./s1.
What are the key properties of N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide has a molecular weight of 1130.52 g/mol, XLogP of 11.03, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-6-oxohexyl)sulfanyl-6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclopentylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is sourced from PubChem (CID 167520806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).