(4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone

C20H26FN3OS — CID 59337995

IUPAC(4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCCCN1CCCN(C(=O)c2sc(-c3ccccc3F)nc2C)CC1
InChIInChI=1S/C20H26FN3OS/c1-3-4-10-23-11-7-12-24(14-13-23)20(25)18-15(2)22-19(26-18)16-8-5-6-9-17(16)21/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKeyFQXMXVBQLRGFLF-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.21
Rot. Bonds5

About (4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone

(4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 59337995) has the molecular formula C20H26FN3OS and a molecular weight of 375.51 g/mol. Its IUPAC name is (4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID59337995
Molecular FormulaC20H26FN3OS
Molecular Weight375.51 g/mol
Exact Mass375.18
IUPAC Name(4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCCCN1CCCN(C(=O)c2sc(-c3ccccc3F)nc2C)CC1
InChIInChI=1S/C20H26FN3OS/c1-3-4-10-23-11-7-12-24(14-13-23)20(25)18-15(2)22-19(26-18)16-8-5-6-9-17(16)21/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKeyFQXMXVBQLRGFLF-UHFFFAOYSA-N
XLogP4.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 59337995) is (4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone is CCCCN1CCCN(C(=O)c2sc(-c3ccccc3F)nc2C)CC1.
What is the InChIKey of (4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is FQXMXVBQLRGFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3OS/c1-3-4-10-23-11-7-12-24(14-13-23)20(25)18-15(2)22-19(26-18)16-8-5-6-9-17(16)21/h5-6,8-9H,3-4,7,10-14H2,1-2H3.
What are the key properties of (4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
(4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 375.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 59337995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).