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

C18H23N3O2S — CID 56797757

IUPAC1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCOc1ccc(N2CCCN(C(=O)Cc3csc(C)n3)CC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-14-19-15(13-24-14)12-18(22)21-9-3-8-20(10-11-21)16-4-6-17(23-2)7-5-16/h4-7,13H,3,8-12H2,1-2H3
InChIKeyJSLKJPJTUYRSPB-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.74
Rot. Bonds4

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

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 56797757) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID56797757
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCOc1ccc(N2CCCN(C(=O)Cc3csc(C)n3)CC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-14-19-15(13-24-14)12-18(22)21-9-3-8-20(10-11-21)16-4-6-17(23-2)7-5-16/h4-7,13H,3,8-12H2,1-2H3
InChIKeyJSLKJPJTUYRSPB-UHFFFAOYSA-N
XLogP2.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4305027
N-(4-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532889
Ethyl 2-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2998339
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 7406147
1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-N-(4-methoxyphenyl)-3-piperidinamine
CID 24816858
2-chloro-N-(4-methoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 850475
4-[4-(4-Methyl-1,3-thiazole-2-carbonyl)piperazin-1-yl]-1-(4-phenoxyphenyl)pyrrolidin-2-one
CID 122654166
N-(4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinamine
CID 24790504
N-(4-methoxyphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinamine
CID 24790791
N-(4-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 7541017
2-(2-methylthiazol-4-yl)-N-(4-(pentyloxy)phenyl)acetamide
CID 7541020
1-(4-methoxyphenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 56800885

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 56797757) is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is COc1ccc(N2CCCN(C(=O)Cc3csc(C)n3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is JSLKJPJTUYRSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-14-19-15(13-24-14)12-18(22)21-9-3-8-20(10-11-21)16-4-6-17(23-2)7-5-16/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 345.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 56797757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).