N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C24H31ClN8O2S2 — CID 163935956

IUPACN-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3/N=C(\N)C(=S)Nc3ccc(Cl)cn3)sc2C1
InChIInChI=1S/C24H31ClN8O2S2/c1-32(2)24(35)13-4-6-15(28-20(26)22(36)31-19-7-5-14(25)11-27-19)17(10-13)29-21(34)23-30-16-8-9-33(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H2,26,28)(H,29,34)(H,27,31,36)/t13-,15-,17+/m0/s1
InChIKeyRMVDIZNGDHYFKC-JLJPHGGASA-N
MW563.15 g/mol
LogP2.33
Rot. Bonds5

About N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 163935956) has the molecular formula C24H31ClN8O2S2 and a molecular weight of 563.15 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID163935956
Molecular FormulaC24H31ClN8O2S2
Molecular Weight563.15 g/mol
Exact Mass562.17
IUPAC NameN-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3/N=C(\N)C(=S)Nc3ccc(Cl)cn3)sc2C1
InChIInChI=1S/C24H31ClN8O2S2/c1-32(2)24(35)13-4-6-15(28-20(26)22(36)31-19-7-5-14(25)11-27-19)17(10-13)29-21(34)23-30-16-8-9-33(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H2,26,28)(H,29,34)(H,27,31,36)/t13-,15-,17+/m0/s1
InChIKeyRMVDIZNGDHYFKC-JLJPHGGASA-N
XLogP2.33
TPSA128.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.15
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide with MolForge

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Related Compounds

N'-(5-chloro-2-pyridinyl)-N-[(1S,2R)-4-(dimethylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 88880390
N-[5-(dimethylcarbamoyl)-2-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 23135496
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87252196
N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-[[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethanethioyl]amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 87513112
N-[2-[[2-[(5-chloropyrazin-2-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 91500931
N'-(5-chloro-2-pyridinyl)-N-[(1S,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;4-methylbenzenesulfonic acid;hydrate
CID 25104019
N-[(1R,2S,5S)-2-[[2-[(6-chloropyridazin-3-yl)amino]-2-oxoethanethioyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59676955
N-[(1R,2R,5S)-5-(dimethylcarbamoyl)-2-(methylideneamino)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 163491295
5-chloro-N-[(2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-1H-indole-2-carboximidate
CID 163452300
N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide
CID 70648515
ethyl (1S,3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 25133788
N-[(1R,2S,5S)-2-[(4-chlorophenyl)iminocarbamoylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59676851

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 163935956) is N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3/N=C(\N)C(=S)Nc3ccc(Cl)cn3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is RMVDIZNGDHYFKC-JLJPHGGASA-N. The full InChI is InChI=1S/C24H31ClN8O2S2/c1-32(2)24(35)13-4-6-15(28-20(26)22(36)31-19-7-5-14(25)11-27-19)17(10-13)29-21(34)23-30-16-8-9-33(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H2,26,28)(H,29,34)(H,27,31,36)/t13-,15-,17+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 563.15 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-2-[[1-amino-2-[(5-chloro-2-pyridinyl)amino]-2-sulfanylideneethylidene]amino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 163935956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).