(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide

C20H31N5O4S2 — CID 25071822

IUPAC(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)N2CCCC2)CC1=O
InChIInChI=1S/C20H31N5O4S2/c26-18-15-24(31(28,29)23-9-4-5-10-23)11-12-25(18)17(14-16-6-2-1-3-7-16)19(27)22-20-21-8-13-30-20/h8,13,16-17H,1-7,9-12,14-15H2,(H,21,22,27)/t17-/m0/s1
InChIKeyVFVHPIZUYMYHHH-KRWDZBQOSA-N
MW469.63 g/mol
LogP1.91
Rot. Bonds7

About (2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide

(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25071822) has the molecular formula C20H31N5O4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID25071822
Molecular FormulaC20H31N5O4S2
Molecular Weight469.63 g/mol
Exact Mass469.18
IUPAC Name(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)N2CCCC2)CC1=O
InChIInChI=1S/C20H31N5O4S2/c26-18-15-24(31(28,29)23-9-4-5-10-23)11-12-25(18)17(14-16-6-2-1-3-7-16)19(27)22-20-21-8-13-30-20/h8,13,16-17H,1-7,9-12,14-15H2,(H,21,22,27)/t17-/m0/s1
InChIKeyVFVHPIZUYMYHHH-KRWDZBQOSA-N
XLogP1.91
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-cyclohexyl-2-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 25070876
(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 71579837
(2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25070549
3-cyclohexyl-2-[4-[4-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 87418150
2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 76585051
2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 76585028
3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 87418701
(2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25069903
N-benzyl-4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
CID 87418371
[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium
CID 145480384
4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide
CID 76585085
N-(3-chloro-4-methylphenyl)-4-[(2S)-3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazine-1-carboxamide
CID 87420150

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide (CID 25071822) is (2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)N2CCCC2)CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is VFVHPIZUYMYHHH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N5O4S2/c26-18-15-24(31(28,29)23-9-4-5-10-23)11-12-25(18)17(14-16-6-2-1-3-7-16)19(27)22-20-21-8-13-30-20/h8,13,16-17H,1-7,9-12,14-15H2,(H,21,22,27)/t17-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 469.63 g/mol, XLogP of 1.91, 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-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25071822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).