(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone

C16H21N3O4S — CID 110810122

IUPAC(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccc3nc(C)oc3c2)CC1
InChIInChI=1S/C16H21N3O4S/c1-3-24(21,22)19-8-4-7-18(9-10-19)16(20)13-5-6-14-15(11-13)23-12(2)17-14/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyWUWRSBUCDVXCSI-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.63
Rot. Bonds3

About (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone

(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone (PubChem CID 110810122) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
PubChem CID110810122
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCCS(=O)(=O)N1CCCN(C(=O)c2ccc3nc(C)oc3c2)CC1
InChIInChI=1S/C16H21N3O4S/c1-3-24(21,22)19-8-4-7-18(9-10-19)16(20)13-5-6-14-15(11-13)23-12(2)17-14/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyWUWRSBUCDVXCSI-UHFFFAOYSA-N
XLogP1.63
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110805000
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110399539
cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806533
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124
(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816041
2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810059
1-[4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 110796415
(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110765233
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone
CID 53016384
5-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
CID 110810080
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone (CID 110810122) is (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone is CCS(=O)(=O)N1CCCN(C(=O)c2ccc3nc(C)oc3c2)CC1.
What is the InChIKey of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The InChIKey is WUWRSBUCDVXCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-24(21,22)19-8-4-7-18(9-10-19)16(20)13-5-6-14-15(11-13)23-12(2)17-14/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone?
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone has a molecular weight of 351.43 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 110810122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).