(4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone

C16H23N3OS — CID 131703062

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C16H23N3OS/c1-21-15-14(7-3-8-17-15)16(20)19-10-4-9-18(11-12-19)13-5-2-6-13/h3,7-8,13H,2,4-6,9-12H2,1H3
InChIKeyCLHTWJCCPBJESA-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.50
Rot. Bonds3

About (4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 131703062) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID131703062
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C16H23N3OS/c1-21-15-14(7-3-8-17-15)16(20)19-10-4-9-18(11-12-19)13-5-2-6-13/h3,7-8,13H,2,4-6,9-12H2,1H3
InChIKeyCLHTWJCCPBJESA-UHFFFAOYSA-N
XLogP2.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.50
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)-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone (CID 131703062) is (4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is CLHTWJCCPBJESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-21-15-14(7-3-8-17-15)16(20)19-10-4-9-18(11-12-19)13-5-2-6-13/h3,7-8,13H,2,4-6,9-12H2,1H3.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 305.45 g/mol, XLogP of 2.50, 3 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)-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 131703062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).