1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea

C27H39N5O4S2 — CID 25122681

IUPAC1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)NS(=O)(=O)c2ccc(C(NCC(=O)N3CSC[C@H]3C#N)C3CCCCC3)cc2)CC1
InChIInChI=1S/C27H39N5O4S2/c1-19-7-11-22(12-8-19)30-27(34)31-38(35,36)24-13-9-21(10-14-24)26(20-5-3-2-4-6-20)29-16-25(33)32-18-37-17-23(32)15-28/h9-10,13-14,19-20,22-23,26,29H,2-8,11-12,16-18H2,1H3,(H2,30,31,34)/t19?,22?,23-,26?/m1/s1
InChIKeyHYZJNBFOHFZXNV-XBFCOIOGSA-N
MW561.77 g/mol
LogP3.89
Rot. Bonds8

About 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea

1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea (PubChem CID 25122681) has the molecular formula C27H39N5O4S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
PubChem CID25122681
Molecular FormulaC27H39N5O4S2
Molecular Weight561.77 g/mol
Exact Mass561.24
IUPAC Name1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)NS(=O)(=O)c2ccc(C(NCC(=O)N3CSC[C@H]3C#N)C3CCCCC3)cc2)CC1
InChIInChI=1S/C27H39N5O4S2/c1-19-7-11-22(12-8-19)30-27(34)31-38(35,36)24-13-9-21(10-14-24)26(20-5-3-2-4-6-20)29-16-25(33)32-18-37-17-23(32)15-28/h9-10,13-14,19-20,22-23,26,29H,2-8,11-12,16-18H2,1H3,(H2,30,31,34)/t19?,22?,23-,26?/m1/s1
InChIKeyHYZJNBFOHFZXNV-XBFCOIOGSA-N
XLogP3.89
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.77
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
CID 25122679
1-[4-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]phenyl]sulfonyl-3-cyclohexylurea
CID 25121243
1-[4-[[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]methyl]phenyl]sulfonyl-3-cyclohexylurea
CID 25121600
1-cyclohexyl-3-(4-ethylphenyl)sulfonylurea
CID 10495173
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]ethanimidate
CID 100950927
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]acetamide
CID 10666666
N-[4-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethylsulfamoyl]phenyl]acetamide
CID 44565017
N-[[4-(cyclohexylcarbamoylsulfamoyl)phenyl]-phenoxymethyl]acetamide
CID 163861602
1-(4-propanoylphenyl)sulfonyl-3-(4-propan-2-ylcyclohexyl)urea
CID 154198344
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
1-cycloheptyl-3-(3,4-dimethylphenyl)sulfonylurea
CID 154210091
N-methyl-N-[[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]methyl]benzamide
CID 163629847

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
The IUPAC name of 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea (CID 25122681) is 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea.
What is the SMILES notation for 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
The canonical SMILES for 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea is CC1CCC(NC(=O)NS(=O)(=O)c2ccc(C(NCC(=O)N3CSC[C@H]3C#N)C3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
The InChIKey is HYZJNBFOHFZXNV-XBFCOIOGSA-N. The full InChI is InChI=1S/C27H39N5O4S2/c1-19-7-11-22(12-8-19)30-27(34)31-38(35,36)24-13-9-21(10-14-24)26(20-5-3-2-4-6-20)29-16-25(33)32-18-37-17-23(32)15-28/h9-10,13-14,19-20,22-23,26,29H,2-8,11-12,16-18H2,1H3,(H2,30,31,34)/t19?,22?,23-,26?/m1/s1.
What are the key properties of 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea has a molecular weight of 561.77 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]-cyclohexylmethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea is sourced from PubChem (CID 25122681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).