2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

C22H25ClF2N4O4S2 — CID 87420972

IUPAC2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cc(F)c(Cl)cc2F)CC1=O
InChIInChI=1S/C22H25ClF2N4O4S2/c23-15-11-17(25)19(12-16(15)24)35(32,33)28-7-8-29(20(30)13-28)18(10-14-4-2-1-3-5-14)21(31)27-22-26-6-9-34-22/h6,9,11-12,14,18H,1-5,7-8,10,13H2,(H,26,27,31)
InChIKeyRURHBVNSVRLMCV-UHFFFAOYSA-N
MW547.05 g/mol
LogP3.89
Rot. Bonds7

About 2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 87420972) has the molecular formula C22H25ClF2N4O4S2 and a molecular weight of 547.05 g/mol. Its IUPAC name is 2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID87420972
Molecular FormulaC22H25ClF2N4O4S2
Molecular Weight547.05 g/mol
Exact Mass546.10
IUPAC Name2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cc(F)c(Cl)cc2F)CC1=O
InChIInChI=1S/C22H25ClF2N4O4S2/c23-15-11-17(25)19(12-16(15)24)35(32,33)28-7-8-29(20(30)13-28)18(10-14-4-2-1-3-5-14)21(31)27-22-26-6-9-34-22/h6,9,11-12,14,18H,1-5,7-8,10,13H2,(H,26,27,31)
InChIKeyRURHBVNSVRLMCV-UHFFFAOYSA-N
XLogP3.89
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.05
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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(2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
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(2S)-3-cyclohexyl-2-[4-(3-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25073999
(2S)-3-cyclohexyl-2-[4-(3,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 57657277
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
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CID 16826821
N-[5-(4-chlorophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 10414577
(2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
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3-(2-chloro-5-fluorophenyl)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonyl-2-oxo-1-pyridinyl)propanamide
CID 24962522
(2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25070548
(2S)-3-cyclohexyl-2-[4-(2,4-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25070875

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (CID 87420972) is 2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cc(F)c(Cl)cc2F)CC1=O.
What is the InChIKey of 2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is RURHBVNSVRLMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N4O4S2/c23-15-11-17(25)19(12-16(15)24)35(32,33)28-7-8-29(20(30)13-28)18(10-14-4-2-1-3-5-14)21(31)27-22-26-6-9-34-22/h6,9,11-12,14,18H,1-5,7-8,10,13H2,(H,26,27,31).
What are the key properties of 2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 547.05 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 87420972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).