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

C22H26Cl2N4O4S2 — CID 25070549

IUPAC(2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1=O
InChIInChI=1S/C22H26Cl2N4O4S2/c23-16-6-7-17(24)19(13-16)34(31,32)27-9-10-28(20(29)14-27)18(12-15-4-2-1-3-5-15)21(30)26-22-25-8-11-33-22/h6-8,11,13,15,18H,1-5,9-10,12,14H2,(H,25,26,30)/t18-/m0/s1
InChIKeyRHVADVBDHQFUJU-SFHVURJKSA-N
MW545.51 g/mol
LogP4.26
Rot. Bonds7

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

(2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25070549) has the molecular formula C22H26Cl2N4O4S2 and a molecular weight of 545.51 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID25070549
Molecular FormulaC22H26Cl2N4O4S2
Molecular Weight545.51 g/mol
Exact Mass544.08
IUPAC Name(2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1=O
InChIInChI=1S/C22H26Cl2N4O4S2/c23-16-6-7-17(24)19(13-16)34(31,32)27-9-10-28(20(29)14-27)18(12-15-4-2-1-3-5-15)21(30)26-22-25-8-11-33-22/h6-8,11,13,15,18H,1-5,9-10,12,14H2,(H,25,26,30)/t18-/m0/s1
InChIKeyRHVADVBDHQFUJU-SFHVURJKSA-N
XLogP4.26
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 25071822
(2S)-3-cyclohexyl-2-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 25070876
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-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 87418150
(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 71579837
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-(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
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]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide
CID 76585085
[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium
CID 145480384

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 25070549) is (2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is RHVADVBDHQFUJU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26Cl2N4O4S2/c23-16-6-7-17(24)19(13-16)34(31,32)27-9-10-28(20(29)14-27)18(12-15-4-2-1-3-5-15)21(30)26-22-25-8-11-33-22/h6-8,11,13,15,18H,1-5,9-10,12,14H2,(H,25,26,30)/t18-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 545.51 g/mol, XLogP of 4.26, 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-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25070549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).