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

C24H29F3N4O4S2 — CID 25072767

IUPAC(2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C24H29F3N4O4S2/c25-24(26,27)19-8-4-7-18(13-19)16-37(34,35)30-10-11-31(21(32)15-30)20(14-17-5-2-1-3-6-17)22(33)29-23-28-9-12-36-23/h4,7-9,12-13,17,20H,1-3,5-6,10-11,14-16H2,(H,28,29,33)/t20-/m0/s1
InChIKeyCGWWERSYKQVWSL-FQEVSTJZSA-N
MW558.65 g/mol
LogP4.11
Rot. Bonds8

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

(2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25072767) 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-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID25072767
Molecular FormulaC24H29F3N4O4S2
Molecular Weight558.65 g/mol
Exact Mass558.16
IUPAC Name(2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)CC1=O
InChIInChI=1S/C24H29F3N4O4S2/c25-24(26,27)19-8-4-7-18(13-19)16-37(34,35)30-10-11-31(21(32)15-30)20(14-17-5-2-1-3-6-17)22(33)29-23-28-9-12-36-23/h4,7-9,12-13,17,20H,1-3,5-6,10-11,14-16H2,(H,28,29,33)/t20-/m0/s1
InChIKeyCGWWERSYKQVWSL-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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 25072767) is (2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(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-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is CGWWERSYKQVWSL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29F3N4O4S2/c25-24(26,27)19-8-4-7-18(13-19)16-37(34,35)30-10-11-31(21(32)15-30)20(14-17-5-2-1-3-6-17)22(33)29-23-28-9-12-36-23/h4,7-9,12-13,17,20H,1-3,5-6,10-11,14-16H2,(H,28,29,33)/t20-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-[2-oxo-4-[[3-(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-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25072767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).