6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one

C17H23N3O5S — CID 16673813

IUPAC6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)CC1
InChIInChI=1S/C17H23N3O5S/c1-12(2)20-15-6-5-14(11-16(15)25-17(20)22)26(23,24)19-8-4-7-18(9-10-19)13(3)21/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyWATMIDZWWPKRDQ-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.42
Rot. Bonds3

About 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one

6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one (PubChem CID 16673813) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one
PubChem CID16673813
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)CC1
InChIInChI=1S/C17H23N3O5S/c1-12(2)20-15-6-5-14(11-16(15)25-17(20)22)26(23,24)19-8-4-7-18(9-10-19)13(3)21/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyWATMIDZWWPKRDQ-UHFFFAOYSA-N
XLogP1.42
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 53121350
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121356
6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71843381
3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 71843379
6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121362
6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71843378
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
CID 49454545
1-[4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 110796415
N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124919
N-(4-chlorophenyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124902
1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3831126
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010

Frequently Asked Questions

What is the IUPAC name of 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one (CID 16673813) is 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one is CC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)CC1.
What is the InChIKey of 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one?
The InChIKey is WATMIDZWWPKRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-12(2)20-15-6-5-14(11-16(15)25-17(20)22)26(23,24)19-8-4-7-18(9-10-19)13(3)21/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one?
6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one has a molecular weight of 381.45 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 16673813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).