4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C26H28N4O3S — CID 31342307

IUPAC4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)s2)cc1OC
InChIInChI=1S/C26H28N4O3S/c1-18-24(34-25(28-18)21-9-10-22(32-2)23(15-21)33-3)26(31)30-12-4-11-29(13-14-30)17-20-7-5-19(16-27)6-8-20/h5-10,15H,4,11-14,17H2,1-3H3
InChIKeySPXXEZCDFZDHDI-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.36
Rot. Bonds6

About 4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 31342307) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID31342307
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)s2)cc1OC
InChIInChI=1S/C26H28N4O3S/c1-18-24(34-25(28-18)21-9-10-22(32-2)23(15-21)33-3)26(31)30-12-4-11-29(13-14-30)17-20-7-5-19(16-27)6-8-20/h5-10,15H,4,11-14,17H2,1-3H3
InChIKeySPXXEZCDFZDHDI-UHFFFAOYSA-N
XLogP4.36
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 43020040
2-[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 30688944
[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46491157
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 38207713
4-[[4-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 24543621
4-[[4-[4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 55573422
(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 18157558
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 9077341
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46637456
1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
CID 45341282
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 37016360
4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279739

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 31342307) is 4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is COc1ccc(-c2nc(C)c(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)s2)cc1OC.
What is the InChIKey of 4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is SPXXEZCDFZDHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-24(34-25(28-18)21-9-10-22(32-2)23(15-21)33-3)26(31)30-12-4-11-29(13-14-30)17-20-7-5-19(16-27)6-8-20/h5-10,15H,4,11-14,17H2,1-3H3.
What are the key properties of 4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 476.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31342307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).