4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide

C31H33N5O3S — CID 16646254

IUPAC4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C31H33N5O3S/c1-3-36(4-2)40(37,38)27-17-15-26(16-18-27)30-33-28(23-32)31(39-30)35-21-19-34(20-22-35)29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,29H,3-4,19-22H2,1-2H3
InChIKeyQUEXWEZWHKQRGM-UHFFFAOYSA-N
MW555.70 g/mol
LogP5.16
Rot. Bonds9

About 4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide

4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 16646254) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID16646254
Molecular FormulaC31H33N5O3S
Molecular Weight555.70 g/mol
Exact Mass555.23
IUPAC Name4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C31H33N5O3S/c1-3-36(4-2)40(37,38)27-17-15-26(16-18-27)30-33-28(23-32)31(39-30)35-21-19-34(20-22-35)29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,29H,3-4,19-22H2,1-2H3
InChIKeyQUEXWEZWHKQRGM-UHFFFAOYSA-N
XLogP5.16
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 3615791
4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 16646174
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
5-(4-benzhydrylpiperazin-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile
CID 2006085
4-[4-cyano-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 51858669
5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile
CID 5163524
4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646235
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16646562
5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 17013490
5-(4-benzylpiperidin-1-yl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
CID 16646575
2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336652
4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646253

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 16646254) is 4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1.
What is the InChIKey of 4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is QUEXWEZWHKQRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-3-36(4-2)40(37,38)27-17-15-26(16-18-27)30-33-28(23-32)31(39-30)35-21-19-34(20-22-35)29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,29H,3-4,19-22H2,1-2H3.
What are the key properties of 4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 555.70 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 16646254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).