(4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone

C21H25N3OS — CID 24771015

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone
SMILESO=C(c1ccc(Sc2ccccc2)cn1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H25N3OS/c25-21(24-13-5-12-23(14-15-24)17-6-4-7-17)20-11-10-19(16-22-20)26-18-8-2-1-3-9-18/h1-3,8-11,16-17H,4-7,12-15H2
InChIKeyQAAWVNPSKXBDHF-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.93
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone (PubChem CID 24771015) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone
PubChem CID24771015
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone
SMILESO=C(c1ccc(Sc2ccccc2)cn1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H25N3OS/c25-21(24-13-5-12-23(14-15-24)17-6-4-7-17)20-11-10-19(16-22-20)26-18-8-2-1-3-9-18/h1-3,8-11,16-17H,4-7,12-15H2
InChIKeyQAAWVNPSKXBDHF-UHFFFAOYSA-N
XLogP3.93
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone (CID 24771015) is (4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone is O=C(c1ccc(Sc2ccccc2)cn1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone?
The InChIKey is QAAWVNPSKXBDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c25-21(24-13-5-12-23(14-15-24)17-6-4-7-17)20-11-10-19(16-22-20)26-18-8-2-1-3-9-18/h1-3,8-11,16-17H,4-7,12-15H2.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone has a molecular weight of 367.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-(5-phenylsulfanyl-2-pyridinyl)methanone is sourced from PubChem (CID 24771015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).