N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide

C17H21ClN4O4S — CID 41429999

IUPACN-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H21ClN4O4S/c1-12-16(13(2)26-20-12)27(24,25)22-8-4-7-21(9-10-22)17(23)19-15-6-3-5-14(18)11-15/h3,5-6,11H,4,7-10H2,1-2H3,(H,19,23)
InChIKeyOEKUGRIDPUWRGI-UHFFFAOYSA-N
MW412.90 g/mol
LogP2.87
Rot. Bonds3

About N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide

N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide (PubChem CID 41429999) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide
PubChem CID41429999
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC NameN-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H21ClN4O4S/c1-12-16(13(2)26-20-12)27(24,25)22-8-4-7-21(9-10-22)17(23)19-15-6-3-5-14(18)11-15/h3,5-6,11H,4,7-10H2,1-2H3,(H,19,23)
InChIKeyOEKUGRIDPUWRGI-UHFFFAOYSA-N
XLogP2.87
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide (CID 41429999) is N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide?
The InChIKey is OEKUGRIDPUWRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-12-16(13(2)26-20-12)27(24,25)22-8-4-7-21(9-10-22)17(23)19-15-6-3-5-14(18)11-15/h3,5-6,11H,4,7-10H2,1-2H3,(H,19,23).
What are the key properties of N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide?
N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 41429999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).