[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C21H23N3O2S — CID 78769633

IUPAC[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccccc2CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C21H23N3O2S/c1-23-11-6-12-24(14-13-23)20(25)17-8-3-2-7-16(17)15-27-21-22-18-9-4-5-10-19(18)26-21/h2-5,7-10H,6,11-15H2,1H3
InChIKeyLCKPDCYYGUKRGP-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.90
Rot. Bonds4

About [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78769633) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78769633
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccccc2CSc2nc3ccccc3o2)CC1
InChIInChI=1S/C21H23N3O2S/c1-23-11-6-12-24(14-13-23)20(25)17-8-3-2-7-16(17)15-27-21-22-18-9-4-5-10-19(18)26-21/h2-5,7-10H,6,11-15H2,1H3
InChIKeyLCKPDCYYGUKRGP-UHFFFAOYSA-N
XLogP3.90
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790817
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 37330856
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
CID 55330223
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112804604
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 39968086
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32608793
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78769633) is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccccc2CSc2nc3ccccc3o2)CC1.
What is the InChIKey of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is LCKPDCYYGUKRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-23-11-6-12-24(14-13-23)20(25)17-8-3-2-7-16(17)15-27-21-22-18-9-4-5-10-19(18)26-21/h2-5,7-10H,6,11-15H2,1H3.
What are the key properties of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 381.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78769633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).