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

C23H33N5O4S2 — CID 25122679

IUPAC1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
SMILESCCC(NCC(=O)N1CSC[C@H]1C#N)c1ccc(S(=O)(=O)NC(=O)NC2CCC(C)CC2)cc1
InChIInChI=1S/C23H33N5O4S2/c1-3-21(25-13-22(29)28-15-33-14-19(28)12-24)17-6-10-20(11-7-17)34(31,32)27-23(30)26-18-8-4-16(2)5-9-18/h6-7,10-11,16,18-19,21,25H,3-5,8-9,13-15H2,1-2H3,(H2,26,27,30)/t16?,18?,19-,21?/m1/s1
InChIKeyJVRWEFDCAIQGLU-CTRHJLPVSA-N
MW507.68 g/mol
LogP2.72
Rot. Bonds8

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

1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea (PubChem CID 25122679) has the molecular formula C23H33N5O4S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
PubChem CID25122679
Molecular FormulaC23H33N5O4S2
Molecular Weight507.68 g/mol
Exact Mass507.20
IUPAC Name1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
SMILESCCC(NCC(=O)N1CSC[C@H]1C#N)c1ccc(S(=O)(=O)NC(=O)NC2CCC(C)CC2)cc1
InChIInChI=1S/C23H33N5O4S2/c1-3-21(25-13-22(29)28-15-33-14-19(28)12-24)17-6-10-20(11-7-17)34(31,32)27-23(30)26-18-8-4-16(2)5-9-18/h6-7,10-11,16,18-19,21,25H,3-5,8-9,13-15H2,1-2H3,(H2,26,27,30)/t16?,18?,19-,21?/m1/s1
InChIKeyJVRWEFDCAIQGLU-CTRHJLPVSA-N
XLogP2.72
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
The IUPAC name of 1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea (CID 25122679) is 1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea.
What is the SMILES notation for 1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
The canonical SMILES for 1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea is CCC(NCC(=O)N1CSC[C@H]1C#N)c1ccc(S(=O)(=O)NC(=O)NC2CCC(C)CC2)cc1.
What is the InChIKey of 1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
The InChIKey is JVRWEFDCAIQGLU-CTRHJLPVSA-N. The full InChI is InChI=1S/C23H33N5O4S2/c1-3-21(25-13-22(29)28-15-33-14-19(28)12-24)17-6-10-20(11-7-17)34(31,32)27-23(30)26-18-8-4-16(2)5-9-18/h6-7,10-11,16,18-19,21,25H,3-5,8-9,13-15H2,1-2H3,(H2,26,27,30)/t16?,18?,19-,21?/m1/s1.
What are the key properties of 1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea?
1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea has a molecular weight of 507.68 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea is sourced from PubChem (CID 25122679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).