N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide

C24H30ClN5O3S — CID 87420150

IUPACN-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)C(=O)C2)cc1Cl
InChIInChI=1S/C24H30ClN5O3S/c1-16-7-8-18(14-19(16)25)27-24(33)29-10-11-30(21(31)15-29)20(13-17-5-3-2-4-6-17)22(32)28-23-26-9-12-34-23/h7-9,12,14,17,20H,2-6,10-11,13,15H2,1H3,(H,27,33)(H,26,28,32)/t20-/m0/s1
InChIKeyROJGOHLTWBQSLI-FQEVSTJZSA-N
MW504.06 g/mol
LogP4.76
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide (PubChem CID 87420150) has the molecular formula C24H30ClN5O3S and a molecular weight of 504.06 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
PubChem CID87420150
Molecular FormulaC24H30ClN5O3S
Molecular Weight504.06 g/mol
Exact Mass503.18
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)C(=O)C2)cc1Cl
InChIInChI=1S/C24H30ClN5O3S/c1-16-7-8-18(14-19(16)25)27-24(33)29-10-11-30(21(31)15-29)20(13-17-5-3-2-4-6-17)22(32)28-23-26-9-12-34-23/h7-9,12,14,17,20H,2-6,10-11,13,15H2,1H3,(H,27,33)(H,26,28,32)/t20-/m0/s1
InChIKeyROJGOHLTWBQSLI-FQEVSTJZSA-N
XLogP4.76
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.06
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide with MolForge

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Related Compounds

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N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
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CID 145480379
[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide (CID 87420150) is N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)C(=O)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide?
The InChIKey is ROJGOHLTWBQSLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30ClN5O3S/c1-16-7-8-18(14-19(16)25)27-24(33)29-10-11-30(21(31)15-29)20(13-17-5-3-2-4-6-17)22(32)28-23-26-9-12-34-23/h7-9,12,14,17,20H,2-6,10-11,13,15H2,1H3,(H,27,33)(H,26,28,32)/t20-/m0/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide has a molecular weight of 504.06 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 87420150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).