(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone

C24H27N3O3S — CID 18157558

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCCN(Cc4ccccc4)CC3)cs2)cc1OC
InChIInChI=1S/C24H27N3O3S/c1-29-21-10-9-19(15-22(21)30-2)23-25-20(17-31-23)24(28)27-12-6-11-26(13-14-27)16-18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3
InChIKeyROKXIVVENDWKLN-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.18
Rot. Bonds6

About (4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone

(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 18157558) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID18157558
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCCN(Cc4ccccc4)CC3)cs2)cc1OC
InChIInChI=1S/C24H27N3O3S/c1-29-21-10-9-19(15-22(21)30-2)23-25-20(17-31-23)24(28)27-12-6-11-26(13-14-27)16-18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3
InChIKeyROKXIVVENDWKLN-UHFFFAOYSA-N
XLogP4.18
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756694
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55405887
(3,4-dimethoxyphenyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30463113
(3,4-dimethoxyphenyl)-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 33002448
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 43016811
[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
CID 3861578
[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 46165072
1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42865910
(4-benzyl-1,4-diazepan-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 18157563
[2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 42866894
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 30468311
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone (CID 18157558) is (4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone is COc1ccc(-c2nc(C(=O)N3CCCN(Cc4ccccc4)CC3)cs2)cc1OC.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is ROKXIVVENDWKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-29-21-10-9-19(15-22(21)30-2)23-25-20(17-31-23)24(28)27-12-6-11-26(13-14-27)16-18-7-4-3-5-8-18/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 437.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 18157558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).