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

C23H33N3OS — CID 59338796

IUPAC(4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone
SMILESCCCCN1CCCN(C(=O)c2sc(-c3ccccc3C(C)C)nc2C)CC1
InChIInChI=1S/C23H33N3OS/c1-5-6-12-25-13-9-14-26(16-15-25)23(27)21-18(4)24-22(28-21)20-11-8-7-10-19(20)17(2)3/h7-8,10-11,17H,5-6,9,12-16H2,1-4H3
InChIKeyGRSDUMSLTAVZML-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.19
Rot. Bonds6

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

(4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone (PubChem CID 59338796) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is (4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone
PubChem CID59338796
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC Name(4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone
SMILESCCCCN1CCCN(C(=O)c2sc(-c3ccccc3C(C)C)nc2C)CC1
InChIInChI=1S/C23H33N3OS/c1-5-6-12-25-13-9-14-26(16-15-25)23(27)21-18(4)24-22(28-21)20-11-8-7-10-19(20)17(2)3/h7-8,10-11,17H,5-6,9,12-16H2,1-4H3
InChIKeyGRSDUMSLTAVZML-UHFFFAOYSA-N
XLogP5.19
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.19
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)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone (CID 59338796) is (4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone is CCCCN1CCCN(C(=O)c2sc(-c3ccccc3C(C)C)nc2C)CC1.
What is the InChIKey of (4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is GRSDUMSLTAVZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS/c1-5-6-12-25-13-9-14-26(16-15-25)23(27)21-18(4)24-22(28-21)20-11-8-7-10-19(20)17(2)3/h7-8,10-11,17H,5-6,9,12-16H2,1-4H3.
What are the key properties of (4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone?
(4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 399.60 g/mol, XLogP of 5.19, 6 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)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 59338796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).