4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide

C16H22N4O4S — CID 110812097

IUPAC4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C16H22N4O4S/c1-2-6-17-16(21)19-7-3-8-20(10-9-19)25(22,23)13-4-5-14-15(11-13)24-12-18-14/h4-5,11-12H,2-3,6-10H2,1H3,(H,17,21)
InChIKeyYVWCKHVOHBLDHC-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.64
Rot. Bonds4

About 4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide

4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110812097) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110812097
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(S(=O)(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C16H22N4O4S/c1-2-6-17-16(21)19-7-3-8-20(10-9-19)25(22,23)13-4-5-14-15(11-13)24-12-18-14/h4-5,11-12H,2-3,6-10H2,1H3,(H,17,21)
InChIKeyYVWCKHVOHBLDHC-UHFFFAOYSA-N
XLogP1.64
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796800
4-(1,3-benzodioxol-5-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110811989
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112
4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811973
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110812061
4-(3-methoxyphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811229
1-[4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 110796415
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811980
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114
4-(3,4-dichlorophenyl)sulfonyl-N-(3-oxo-3-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 55802278

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide (CID 110812097) is 4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(S(=O)(=O)c2ccc3ncoc3c2)CC1.
What is the InChIKey of 4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is YVWCKHVOHBLDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-2-6-17-16(21)19-7-3-8-20(10-9-19)25(22,23)13-4-5-14-15(11-13)24-12-18-14/h4-5,11-12H,2-3,6-10H2,1H3,(H,17,21).
What are the key properties of 4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide?
4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-6-ylsulfonyl)-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110812097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).