2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide

C22H25N3O3S — CID 27231015

IUPAC2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC[C@H](c3ccccc3)N(C)C)cs2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-25(2)18(15-8-6-5-7-9-15)13-23-21(26)17-14-29-22(24-17)16-10-11-19(27-3)20(12-16)28-4/h5-12,14,18H,13H2,1-4H3,(H,23,26)/t18-/m1/s1
InChIKeySHMIHCQXTPATTR-GOSISDBHSA-N
MW411.53 g/mol
LogP3.86
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide

2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide (PubChem CID 27231015) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide
PubChem CID27231015
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC[C@H](c3ccccc3)N(C)C)cs2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-25(2)18(15-8-6-5-7-9-15)13-23-21(26)17-14-29-22(24-17)16-10-11-19(27-3)20(12-16)28-4/h5-12,14,18H,13H2,1-4H3,(H,23,26)/t18-/m1/s1
InChIKeySHMIHCQXTPATTR-GOSISDBHSA-N
XLogP3.86
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 42922685
2-(3,4-dimethoxyphenyl)-N-[(2S)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9090037
2-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 18156560
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
N-[2-(diethylamino)-2-phenylethyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 18271681
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide
CID 24544237
2-(3,4-dimethoxyphenyl)-N-(4-phenoxybutyl)-1,3-thiazole-4-carboxamide
CID 24666063
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 40819121
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33120915
2-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylbutyl)-1,3-thiazole-4-carboxamide
CID 43064912
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid
CID 155964490
2-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 18157378

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide (CID 27231015) is 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NC[C@H](c3ccccc3)N(C)C)cs2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SHMIHCQXTPATTR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-25(2)18(15-8-6-5-7-9-15)13-23-21(26)17-14-29-22(24-17)16-10-11-19(27-3)20(12-16)28-4/h5-12,14,18H,13H2,1-4H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 27231015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).