2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide

C23H23N5O3S — CID 27165001

IUPAC2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)cs2)cc1OC
InChIInChI=1S/C23H23N5O3S/c1-15(16-5-8-18(9-6-16)28-14-24-13-25-28)27(2)23(29)19-12-32-22(26-19)17-7-10-20(30-3)21(11-17)31-4/h5-15H,1-4H3/t15-/m0/s1
InChIKeyZXYKZJSRQIBCTA-HNNXBMFYSA-N
MW449.54 g/mol
LogP4.24
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide

2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 27165001) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID27165001
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)cs2)cc1OC
InChIInChI=1S/C23H23N5O3S/c1-15(16-5-8-18(9-6-16)28-14-24-13-25-28)27(2)23(29)19-12-32-22(26-19)17-7-10-20(30-3)21(11-17)31-4/h5-15H,1-4H3/t15-/m0/s1
InChIKeyZXYKZJSRQIBCTA-HNNXBMFYSA-N
XLogP4.24
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-chlorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 24515799
N-methyl-2-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 26817104
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazine-2-carboxamide
CID 51201655
2-(2,5-dimethoxyphenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808726
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 46452265
N,3-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,2-oxazole-5-carboxamide
CID 51207161
2-(4-fluorophenyl)-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 86921719
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
2-(3-methoxy-4-propoxyphenyl)-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 46068006
2-(2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9470980

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide (CID 27165001) is 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)cs2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZXYKZJSRQIBCTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-15(16-5-8-18(9-6-16)28-14-24-13-25-28)27(2)23(29)19-12-32-22(26-19)17-7-10-20(30-3)21(11-17)31-4/h5-15H,1-4H3/t15-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide?
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 27165001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).