3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide

C17H18N4O4S — CID 99930655

IUPAC3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide
SMILESN#C[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)NCc3ccon3)c2)C1
InChIInChI=1S/C17H18N4O4S/c18-10-13-3-2-7-21(12-13)26(23,24)16-5-1-4-14(9-16)17(22)19-11-15-6-8-25-20-15/h1,4-6,8-9,13H,2-3,7,11-12H2,(H,19,22)/t13-/m1/s1
InChIKeyCWUYHAQCNXDGAN-CYBMUJFWSA-N
MW374.42 g/mol
LogP1.53
Rot. Bonds5

About 3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide

3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide (PubChem CID 99930655) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide
PubChem CID99930655
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide
SMILESN#C[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)NCc3ccon3)c2)C1
InChIInChI=1S/C17H18N4O4S/c18-10-13-3-2-7-21(12-13)26(23,24)16-5-1-4-14(9-16)17(22)19-11-15-6-8-25-20-15/h1,4-6,8-9,13H,2-3,7,11-12H2,(H,19,22)/t13-/m1/s1
InChIKeyCWUYHAQCNXDGAN-CYBMUJFWSA-N
XLogP1.53
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(pyridin-2-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8880625
N-butan-2-yl-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109063050
3-(chloromethyl)-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 81170534
N-cycloheptyl-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109065250
N-(3-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109065568
3-morpholin-4-ylsulfonyl-N-(pyrimidin-4-ylmethyl)benzamide
CID 77097656
3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 87043422
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
N-(furan-2-ylmethyl)-3-(2-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343621
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820
(2R)-1-[3-(3-cyanoazetidin-1-yl)sulfonylbenzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 175571166

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide?
The IUPAC name of 3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide (CID 99930655) is 3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide?
The canonical SMILES for 3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide is N#C[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)NCc3ccon3)c2)C1.
What is the InChIKey of 3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide?
The InChIKey is CWUYHAQCNXDGAN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N4O4S/c18-10-13-3-2-7-21(12-13)26(23,24)16-5-1-4-14(9-16)17(22)19-11-15-6-8-25-20-15/h1,4-6,8-9,13H,2-3,7,11-12H2,(H,19,22)/t13-/m1/s1.
What are the key properties of 3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide?
3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide has a molecular weight of 374.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-cyanopiperidin-1-yl]sulfonyl-N-(1,2-oxazol-3-ylmethyl)benzamide is sourced from PubChem (CID 99930655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).