(2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

C24H29F3N4O4S2 — CID 25073075

IUPAC(2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C24H29F3N4O4S2/c25-24(26,27)19-8-6-18(7-9-19)16-37(34,35)30-11-12-31(21(32)15-30)20(14-17-4-2-1-3-5-17)22(33)29-23-28-10-13-36-23/h6-10,13,17,20H,1-5,11-12,14-16H2,(H,28,29,33)/t20-/m0/s1
InChIKeyCTDRQVXGFUBJIH-FQEVSTJZSA-N
MW558.65 g/mol
LogP4.11
Rot. Bonds8

About (2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25073075) has the molecular formula C24H29F3N4O4S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID25073075
Molecular FormulaC24H29F3N4O4S2
Molecular Weight558.65 g/mol
Exact Mass558.16
IUPAC Name(2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C24H29F3N4O4S2/c25-24(26,27)19-8-6-18(7-9-19)16-37(34,35)30-11-12-31(21(32)15-30)20(14-17-4-2-1-3-5-17)22(33)29-23-28-10-13-36-23/h6-10,13,17,20H,1-5,11-12,14-16H2,(H,28,29,33)/t20-/m0/s1
InChIKeyCTDRQVXGFUBJIH-FQEVSTJZSA-N
XLogP4.11
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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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
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 25073075) is (2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is CTDRQVXGFUBJIH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29F3N4O4S2/c25-24(26,27)19-8-6-18(7-9-19)16-37(34,35)30-11-12-31(21(32)15-30)20(14-17-4-2-1-3-5-17)22(33)29-23-28-10-13-36-23/h6-10,13,17,20H,1-5,11-12,14-16H2,(H,28,29,33)/t20-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 558.65 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25073075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).