4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid

C24H28N6O4S — CID 87953719

IUPAC4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C(=O)O)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C24H28N6O4S/c25-10-11-26-21(32)24(8-2-1-3-9-24)28-20(31)18-6-4-17(5-7-18)19-16-35-22(27-19)29-12-14-30(15-13-29)23(33)34/h4-7,16H,1-3,8-9,11-15H2,(H,26,32)(H,28,31)(H,33,34)
InChIKeyYGCPOYGAGHXJKC-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.68
Rot. Bonds6

About 4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid

4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (PubChem CID 87953719) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
PubChem CID87953719
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C(=O)O)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C24H28N6O4S/c25-10-11-26-21(32)24(8-2-1-3-9-24)28-20(31)18-6-4-17(5-7-18)19-16-35-22(27-19)29-12-14-30(15-13-29)23(33)34/h4-7,16H,1-3,8-9,11-15H2,(H,26,32)(H,28,31)(H,33,34)
InChIKeyYGCPOYGAGHXJKC-UHFFFAOYSA-N
XLogP2.68
TPSA138.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[[4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexane-1-carboxylate
CID 67182490
methyl (2S)-2-[[1-[[4-[2-(4-morpholin-4-ylpiperidin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]amino]propanoate
CID 154554246
4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 68685905
4-[2-(4-morpholin-4-ylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-[2-(2-oxoethylamino)benzoyl]cyclohexyl]benzamide
CID 87301008
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70693117
N-[1-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoyl]amino]cyclohexanecarbonyl]-N-(3-phenylpropyl)-1,3-benzoxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70119152
tert-butyl 4-[4-[4-[[(2S)-1-[cyanomethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 10120204
(Z)-but-2-enedioic acid;N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(1-propylpiperidin-4-yl)benzamide
CID 161432443
4-methoxy-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide
CID 3223640
1-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 126758633
1-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 46907737

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (CID 87953719) is 4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C(=O)O)CC4)n3)cc2)CCCCC1.
What is the InChIKey of 4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The InChIKey is YGCPOYGAGHXJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c25-10-11-26-21(32)24(8-2-1-3-9-24)28-20(31)18-6-4-17(5-7-18)19-16-35-22(27-19)29-12-14-30(15-13-29)23(33)34/h4-7,16H,1-3,8-9,11-15H2,(H,26,32)(H,28,31)(H,33,34).
What are the key properties of 4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid has a molecular weight of 496.59 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[1-(cyanomethylcarbamoyl)cyclohexyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87953719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).