1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one

C16H21N3O4S — CID 110796800

IUPAC1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C16H21N3O4S/c1-2-4-16(20)18-7-3-8-19(10-9-18)24(21,22)13-5-6-14-15(11-13)23-12-17-14/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyKCOLTJSYGYVTNH-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.85
Rot. Bonds4

About 1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one

1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110796800) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110796800
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C16H21N3O4S/c1-2-4-16(20)18-7-3-8-19(10-9-18)24(21,22)13-5-6-14-15(11-13)23-12-17-14/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyKCOLTJSYGYVTNH-UHFFFAOYSA-N
XLogP1.85
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110812097
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 47068804
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110817332
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560
1-[4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 110796415
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one (CID 110796800) is 1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(S(=O)(=O)c2ccc3ncoc3c2)CC1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is KCOLTJSYGYVTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-2-4-16(20)18-7-3-8-19(10-9-18)24(21,22)13-5-6-14-15(11-13)23-12-17-14/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of 1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one?
1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 351.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110796800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).