N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide

C20H25N3O4S2 — CID 55778074

IUPACN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)c1cccs1
InChIInChI=1S/C20H25N3O4S2/c1-20(2,3)18(16-5-4-12-28-16)22-19(25)14-6-8-15(9-7-14)29(26,27)23-11-10-21-17(24)13-23/h4-9,12,18H,10-11,13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyVOSZNRCTYDRTKD-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.39
Rot. Bonds5

About N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 55778074) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID55778074
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC NameN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)c1cccs1
InChIInChI=1S/C20H25N3O4S2/c1-20(2,3)18(16-5-4-12-28-16)22-19(25)14-6-8-15(9-7-14)29(26,27)23-11-10-21-17(24)13-23/h4-9,12,18H,10-11,13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyVOSZNRCTYDRTKD-UHFFFAOYSA-N
XLogP2.39
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 119360362
4-(4-tert-butylphenyl)sulfonylpiperazin-2-one
CID 2465157
4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 120703077
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide
CID 26462698
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-4-morpholin-4-ylsulfonylbenzamide
CID 9051733
N-(4-anilinophenyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31983039
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119573926
N-(4-chlorophenyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31856760
4-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 31883493
2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119200443
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
CID 119046188

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 55778074) is N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide is CC(C)(C)C(NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)c1cccs1.
What is the InChIKey of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is VOSZNRCTYDRTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-20(2,3)18(16-5-4-12-28-16)22-19(25)14-6-8-15(9-7-14)29(26,27)23-11-10-21-17(24)13-23/h4-9,12,18H,10-11,13H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 435.57 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55778074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).