1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone

C19H26N4OS — CID 17392489

IUPAC1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2csc(Nc3ccc(C)c(C)c3)n2)CC1
InChIInChI=1S/C19H26N4OS/c1-14-5-6-17(11-15(14)2)20-19-21-18(13-25-19)12-22-7-4-8-23(10-9-22)16(3)24/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,21)
InChIKeyVNPWSKDDJRMJFV-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.56
Rot. Bonds4

About 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 17392489) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID17392489
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2csc(Nc3ccc(C)c(C)c3)n2)CC1
InChIInChI=1S/C19H26N4OS/c1-14-5-6-17(11-15(14)2)20-19-21-18(13-25-19)12-22-7-4-8-23(10-9-22)16(3)24/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,21)
InChIKeyVNPWSKDDJRMJFV-UHFFFAOYSA-N
XLogP3.56
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 35263044
ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
CID 39894500
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072
(3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154920153
(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-naphthalen-2-yl-1,4-diazepane-1-carboxamide
CID 3520741
4-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
CID 62963351
N-[4-hydroxy-3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]propanamide
CID 86905409
N-(2-methylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxamide
CID 154837725
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
N-(4-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-2-amine
CID 8543234
N-(3,4-dimethylphenyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463955

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 17392489) is 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2csc(Nc3ccc(C)c(C)c3)n2)CC1.
What is the InChIKey of 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is VNPWSKDDJRMJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-14-5-6-17(11-15(14)2)20-19-21-18(13-25-19)12-22-7-4-8-23(10-9-22)16(3)24/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,21).
What are the key properties of 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 358.51 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 17392489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).