N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride

C58H79ClN6O8S4 — CID 159168776

IUPACN-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride
SMILESCC(=O)C(Cc1ccc(N)cc1)NC(=S)C1(CCCCS(C)(=O)=O)CCCC1.CC(=O)C(Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1)NC(=S)C1(CCCCS(C)(=O)=O)CCCC1.Cc1ccnc(C)c1C(=O)Cl
InChIInChI=1S/C29H39N3O4S2.C21H32N2O3S2.C8H8ClNO/c1-20-13-17-30-21(2)26(20)27(34)31-24-11-9-23(10-12-24)19-25(22(3)33)32-28(37)29(14-5-6-15-29)16-7-8-18-38(4,35)36;1-16(24)19(15-17-7-9-18(22)10-8-17)23-20(27)21(11-3-4-12-21)13-5-6-14-28(2,25)26;1-5-3-4-10-6(2)7(5)8(9)11/h9-13,17,25H,5-8,14-16,18-19H2,1-4H3,(H,31,34)(H,32,37);7-10,19H,3-6,11-15,22H2,1-2H3,(H,23,27);3-4H,1-2H3
InChIKeyKLKMNYVUMAEPLQ-UHFFFAOYSA-N
MW1152.02 g/mol
LogP10.68
Rot. Bonds23

About N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride

N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride (PubChem CID 159168776) has the molecular formula C58H79ClN6O8S4 and a molecular weight of 1152.02 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride
PubChem CID159168776
Molecular FormulaC58H79ClN6O8S4
Molecular Weight1152.02 g/mol
Exact Mass1150.45
IUPAC NameN-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride
SMILESCC(=O)C(Cc1ccc(N)cc1)NC(=S)C1(CCCCS(C)(=O)=O)CCCC1.CC(=O)C(Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1)NC(=S)C1(CCCCS(C)(=O)=O)CCCC1.Cc1ccnc(C)c1C(=O)Cl
InChIInChI=1S/C29H39N3O4S2.C21H32N2O3S2.C8H8ClNO/c1-20-13-17-30-21(2)26(20)27(34)31-24-11-9-23(10-12-24)19-25(22(3)33)32-28(37)29(14-5-6-15-29)16-7-8-18-38(4,35)36;1-16(24)19(15-17-7-9-18(22)10-8-17)23-20(27)21(11-3-4-12-21)13-5-6-14-28(2,25)26;1-5-3-4-10-6(2)7(5)8(9)11/h9-13,17,25H,5-8,14-16,18-19H2,1-4H3,(H,31,34)(H,32,37);7-10,19H,3-6,11-15,22H2,1-2H3,(H,23,27);3-4H,1-2H3
InChIKeyKLKMNYVUMAEPLQ-UHFFFAOYSA-N
XLogP10.68
TPSA224.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.02
LogP ≤ 510.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride with MolForge

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Related Compounds

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbothioyl]amino]propanoic acid
CID 12042622
methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate
CID 159777865
2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
CID 22954332
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfonylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531234
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
CID 158374720
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 159461712
2,6-dichloro-N-[4-[2-[[1-(4-methylsulfanylbutyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531245
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
CID 12019596
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate
CID 11179849
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531232
2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate
CID 10129279

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride?
The IUPAC name of N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride (CID 159168776) is N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride.
What is the SMILES notation for N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride?
The canonical SMILES for N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride is CC(=O)C(Cc1ccc(N)cc1)NC(=S)C1(CCCCS(C)(=O)=O)CCCC1.CC(=O)C(Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1)NC(=S)C1(CCCCS(C)(=O)=O)CCCC1.Cc1ccnc(C)c1C(=O)Cl.
What is the InChIKey of N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride?
The InChIKey is KLKMNYVUMAEPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4S2.C21H32N2O3S2.C8H8ClNO/c1-20-13-17-30-21(2)26(20)27(34)31-24-11-9-23(10-12-24)19-25(22(3)33)32-28(37)29(14-5-6-15-29)16-7-8-18-38(4,35)36;1-16(24)19(15-17-7-9-18(22)10-8-17)23-20(27)21(11-3-4-12-21)13-5-6-14-28(2,25)26;1-5-3-4-10-6(2)7(5)8(9)11/h9-13,17,25H,5-8,14-16,18-19H2,1-4H3,(H,31,34)(H,32,37);7-10,19H,3-6,11-15,22H2,1-2H3,(H,23,27);3-4H,1-2H3.
What are the key properties of N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride?
N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride has a molecular weight of 1152.02 g/mol, XLogP of 10.68, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)-3-oxobutan-2-yl]-1-(4-methylsulfonylbutyl)cyclopentane-1-carbothioamide;2,4-dimethyl-N-[4-[2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]pyridine-3-carboxamide;2,4-dimethylpyridine-3-carbonyl chloride is sourced from PubChem (CID 159168776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).