3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide

C19H25N3O4S — CID 87043422

IUPAC3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
SMILESCc1nc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)oc1C
InChIInChI=1S/C19H25N3O4S/c1-14-15(2)26-18(21-14)13-20-19(23)16-8-7-9-17(12-16)27(24,25)22-10-5-3-4-6-11-22/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,20,23)
InChIKeyMKTAOBPQCCROJM-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.79
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide (PubChem CID 87043422) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
PubChem CID87043422
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
SMILESCc1nc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)oc1C
InChIInChI=1S/C19H25N3O4S/c1-14-15(2)26-18(21-14)13-20-19(23)16-8-7-9-17(12-16)27(24,25)22-10-5-3-4-6-11-22/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,20,23)
InChIKeyMKTAOBPQCCROJM-UHFFFAOYSA-N
XLogP2.79
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 87043559
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
3-pyrrolidin-1-ylsulfonyl-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 78838796
N-(pyridin-2-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8880625
2,5-dimethyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)furan-3-carbohydrazide
CID 4782675
3-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 47344966
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
N-(1H-benzimidazol-2-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2333186
N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide (CID 87043422) is 3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide is Cc1nc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)oc1C.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide?
The InChIKey is MKTAOBPQCCROJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-14-15(2)26-18(21-14)13-20-19(23)16-8-7-9-17(12-16)27(24,25)22-10-5-3-4-6-11-22/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,20,23).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide has a molecular weight of 391.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide is sourced from PubChem (CID 87043422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).