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

C22H27FN4O4S2 — CID 25070878

IUPAC(2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1=O
InChIInChI=1S/C22H27FN4O4S2/c23-17-7-4-8-18(14-17)33(30,31)26-10-11-27(20(28)15-26)19(13-16-5-2-1-3-6-16)21(29)25-22-24-9-12-32-22/h4,7-9,12,14,16,19H,1-3,5-6,10-11,13,15H2,(H,24,25,29)/t19-/m0/s1
InChIKeyHYLJVPYEYWKDFQ-IBGZPJMESA-N
MW494.61 g/mol
LogP3.09
Rot. Bonds7

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

(2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25070878) has the molecular formula C22H27FN4O4S2 and a molecular weight of 494.61 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID25070878
Molecular FormulaC22H27FN4O4S2
Molecular Weight494.61 g/mol
Exact Mass494.15
IUPAC Name(2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1=O
InChIInChI=1S/C22H27FN4O4S2/c23-17-7-4-8-18(14-17)33(30,31)26-10-11-27(20(28)15-26)19(13-16-5-2-1-3-6-16)21(29)25-22-24-9-12-32-22/h4,7-9,12,14,16,19H,1-3,5-6,10-11,13,15H2,(H,24,25,29)/t19-/m0/s1
InChIKeyHYLJVPYEYWKDFQ-IBGZPJMESA-N
XLogP3.09
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.09
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-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 25070878) is (2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is HYLJVPYEYWKDFQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27FN4O4S2/c23-17-7-4-8-18(14-17)33(30,31)26-10-11-27(20(28)15-26)19(13-16-5-2-1-3-6-16)21(29)25-22-24-9-12-32-22/h4,7-9,12,14,16,19H,1-3,5-6,10-11,13,15H2,(H,24,25,29)/t19-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 494.61 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25070878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).