(4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone

C21H24FN3OS — CID 46945818

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone
SMILESO=C(c1ccc(Sc2ccc(F)cc2)cn1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H24FN3OS/c22-16-5-7-18(8-6-16)27-19-9-10-20(23-15-19)21(26)25-12-2-11-24(13-14-25)17-3-1-4-17/h5-10,15,17H,1-4,11-14H2
InChIKeyPOQGJGSFSIEDCM-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.07
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone (PubChem CID 46945818) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone
PubChem CID46945818
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone
SMILESO=C(c1ccc(Sc2ccc(F)cc2)cn1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H24FN3OS/c22-16-5-7-18(8-6-16)27-19-9-10-20(23-15-19)21(26)25-12-2-11-24(13-14-25)17-3-1-4-17/h5-10,15,17H,1-4,11-14H2
InChIKeyPOQGJGSFSIEDCM-UHFFFAOYSA-N
XLogP4.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone with MolForge

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Related Compounds

(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(4-fluorophenylthio)pyridin-3-yl)methanone
CID 24771013
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(phenylthio)pyridin-3-yl)methanone
CID 24771071
N-(2-methylsulfanylphenyl)pyridine-2-carboxamide
CID 2442932
(4-Cyclobutyl-1,4-diazepan-1-yl)(5-(phenylthio)pyridin-2-yl)methanone
CID 24771015
N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 2302878
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 2595240
N-(4-fluorophenyl)-3-sulfanyl-pyridine-2-carboxamide
CID 5274900
N-(3-fluorophenyl)-3-sulfanyl-pyridine-2-carboxamide
CID 5274901
(3-(Phenylsulfonyl)pyrrolidin-1-yl)(pyridin-2-yl)methanone
CID 71805573
5-Ethylthiopicolinanilide
CID 129686817
N-[2-(cyclohexylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyridine-2-carboxamide
CID 1458208
1-[5-(3-Fluorobenzenesulfonyl)pyridine-2-carbonyl]piperazine
CID 71695165

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone (CID 46945818) is (4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone is O=C(c1ccc(Sc2ccc(F)cc2)cn1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone?
The InChIKey is POQGJGSFSIEDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS/c22-16-5-7-18(8-6-16)27-19-9-10-20(23-15-19)21(26)25-12-2-11-24(13-14-25)17-3-1-4-17/h5-10,15,17H,1-4,11-14H2.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone has a molecular weight of 385.51 g/mol, XLogP of 4.07, 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-(4-fluorophenyl)sulfanyl-2-pyridinyl]methanone is sourced from PubChem (CID 46945818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).