2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

C22H26N6O5S2 — CID 76585051

IUPAC2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1=O
InChIInChI=1S/C22H26N6O5S2/c29-19-14-27(35(31,32)18-8-4-7-16-20(18)26-33-25-16)10-11-28(19)17(13-15-5-2-1-3-6-15)21(30)24-22-23-9-12-34-22/h4,7-9,12,15,17H,1-3,5-6,10-11,13-14H2,(H,23,24,30)
InChIKeyOTKBIUHATAQZET-UHFFFAOYSA-N
MW518.62 g/mol
LogP2.49
Rot. Bonds7

About 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 76585051) has the molecular formula C22H26N6O5S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID76585051
Molecular FormulaC22H26N6O5S2
Molecular Weight518.62 g/mol
Exact Mass518.14
IUPAC Name2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1=O
InChIInChI=1S/C22H26N6O5S2/c29-19-14-27(35(31,32)18-8-4-7-16-20(18)26-33-25-16)10-11-28(19)17(13-15-5-2-1-3-6-15)21(30)24-22-23-9-12-34-22/h4,7-9,12,15,17H,1-3,5-6,10-11,13-14H2,(H,23,24,30)
InChIKeyOTKBIUHATAQZET-UHFFFAOYSA-N
XLogP2.49
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-3-cyclohexyl-2-[4-(2,5-dichlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25070549
(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-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 76585028
(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-(difluoromethoxy)phenyl]sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 87418150
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]-N-naphthalen-2-yl-3-oxopiperazine-1-carboxamide
CID 76585085
3-cycloheptyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 10271316
[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 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (CID 76585051) is 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1=O.
What is the InChIKey of 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is OTKBIUHATAQZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5S2/c29-19-14-27(35(31,32)18-8-4-7-16-20(18)26-33-25-16)10-11-28(19)17(13-15-5-2-1-3-6-15)21(30)24-22-23-9-12-34-22/h4,7-9,12,15,17H,1-3,5-6,10-11,13-14H2,(H,23,24,30).
What are the key properties of 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 518.62 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 76585051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).