(3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine

C19H27N3OS — CID 70723775

IUPAC(3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine
SMILESCOc1ccccc1-c1ncc(CN2CCCC[C@H](N(C)C)C2)s1
InChIInChI=1S/C19H27N3OS/c1-21(2)15-8-6-7-11-22(13-15)14-16-12-20-19(24-16)17-9-4-5-10-18(17)23-3/h4-5,9-10,12,15H,6-8,11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyCCFDUASRQHXODH-HNNXBMFYSA-N
MW345.51 g/mol
LogP3.73
Rot. Bonds5

About (3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine

(3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine (PubChem CID 70723775) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is (3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine.

Molecular Properties

Compound Name(3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine
PubChem CID70723775
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name(3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine
SMILESCOc1ccccc1-c1ncc(CN2CCCC[C@H](N(C)C)C2)s1
InChIInChI=1S/C19H27N3OS/c1-21(2)15-8-6-7-11-22(13-15)14-16-12-20-19(24-16)17-9-4-5-10-18(17)23-3/h4-5,9-10,12,15H,6-8,11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyCCFDUASRQHXODH-HNNXBMFYSA-N
XLogP3.73
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine?
The IUPAC name of (3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine (CID 70723775) is (3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine.
What is the SMILES notation for (3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine?
The canonical SMILES for (3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine is COc1ccccc1-c1ncc(CN2CCCC[C@H](N(C)C)C2)s1.
What is the InChIKey of (3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine?
The InChIKey is CCFDUASRQHXODH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-21(2)15-8-6-7-11-22(13-15)14-16-12-20-19(24-16)17-9-4-5-10-18(17)23-3/h4-5,9-10,12,15H,6-8,11,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine?
(3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine has a molecular weight of 345.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-N,N-dimethylazepan-3-amine is sourced from PubChem (CID 70723775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).