[2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone

C22H22N2OS — CID 11834649

IUPAC[2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone
SMILES[2H]c1c([2H])c([2H])c(-c2nc(N3CCCCCC3)sc2C(=O)c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C22H22N2OS/c25-20(18-13-7-4-8-14-18)21-19(17-11-5-3-6-12-17)23-22(26-21)24-15-9-1-2-10-16-24/h3-8,11-14H,1-2,9-10,15-16H2/i3D,5D,6D,11D,12D
InChIKeyNJGRPRMHPAPTDI-YKDUNGBSSA-N
MW367.53 g/mol
LogP5.42
Rot. Bonds4

About [2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone

[2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone (PubChem CID 11834649) has the molecular formula C22H22N2OS and a molecular weight of 367.53 g/mol. Its IUPAC name is [2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone
PubChem CID11834649
Molecular FormulaC22H22N2OS
Molecular Weight367.53 g/mol
Exact Mass367.18
IUPAC Name[2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone
SMILES[2H]c1c([2H])c([2H])c(-c2nc(N3CCCCCC3)sc2C(=O)c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C22H22N2OS/c25-20(18-13-7-4-8-14-18)21-19(17-11-5-3-6-12-17)23-22(26-21)24-15-9-1-2-10-16-24/h3-8,11-14H,1-2,9-10,15-16H2/i3D,5D,6D,11D,12D
InChIKeyNJGRPRMHPAPTDI-YKDUNGBSSA-N
XLogP5.42
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone?
The IUPAC name of [2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone (CID 11834649) is [2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone?
The canonical SMILES for [2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone is [2H]c1c([2H])c([2H])c(-c2nc(N3CCCCCC3)sc2C(=O)c2ccccc2)c([2H])c1[2H].
What is the InChIKey of [2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone?
The InChIKey is NJGRPRMHPAPTDI-YKDUNGBSSA-N. The full InChI is InChI=1S/C22H22N2OS/c25-20(18-13-7-4-8-14-18)21-19(17-11-5-3-6-12-17)23-22(26-21)24-15-9-1-2-10-16-24/h3-8,11-14H,1-2,9-10,15-16H2/i3D,5D,6D,11D,12D.
What are the key properties of [2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone?
[2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone has a molecular weight of 367.53 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-1,3-thiazol-5-yl]-phenylmethanone is sourced from PubChem (CID 11834649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).