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

C22H25ClF2N4O4S2 — CID 25074308

IUPAC(2S)-2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](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)/t18-/m0/s1
InChIKeyRURHBVNSVRLMCV-SFHVURJKSA-N
MW547.05 g/mol
LogP3.89
Rot. Bonds7

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

(2S)-2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25074308) has the molecular formula C22H25ClF2N4O4S2 and a molecular weight of 547.05 g/mol. Its IUPAC name is (2S)-2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID25074308
Molecular FormulaC22H25ClF2N4O4S2
Molecular Weight547.05 g/mol
Exact Mass546.10
IUPAC Name(2S)-2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](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)/t18-/m0/s1
InChIKeyRURHBVNSVRLMCV-SFHVURJKSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (CID 25074308) is (2S)-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 (2S)-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 (2S)-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@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cc(F)c(Cl)cc2F)CC1=O.
What is the InChIKey of (2S)-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-SFHVURJKSA-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)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chloro-2,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
(2S)-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 (2S)-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 25074308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).