(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C15H19N3O4S — CID 110809951

IUPAC(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc2o1
InChIInChI=1S/C15H19N3O4S/c1-11-16-13-10-12(4-5-14(13)22-11)15(19)17-6-3-7-18(9-8-17)23(2,20)21/h4-5,10H,3,6-9H2,1-2H3
InChIKeyQBQMGIAMOQIZJD-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.24
Rot. Bonds2

About (2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110809951) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110809951
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc2o1
InChIInChI=1S/C15H19N3O4S/c1-11-16-13-10-12(4-5-14(13)22-11)15(19)17-6-3-7-18(9-8-17)23(2,20)21/h4-5,10H,3,6-9H2,1-2H3
InChIKeyQBQMGIAMOQIZJD-UHFFFAOYSA-N
XLogP1.24
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110399539
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912
methyl 4-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110807269
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399523
2-ethyl-1-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110399491
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387944
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399497
3-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814717
methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate
CID 110799144
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387959
cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806533

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110809951) is (2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is Cc1nc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is QBQMGIAMOQIZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-11-16-13-10-12(4-5-14(13)22-11)15(19)17-6-3-7-18(9-8-17)23(2,20)21/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 337.40 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110809951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).