[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C21H19N5O4S — CID 46929538

IUPAC[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-c3csc(N)n3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C21H19N5O4S/c1-28-17-7-13(8-18(29-2)20(17)30-3)19(27)14-5-4-12(15-9-31-21(22)25-15)6-16(14)26-11-23-10-24-26/h4-11H,1-3H3,(H2,22,25)
InChIKeyOJZSPKKXYGZDRQ-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.23
Rot. Bonds7

About [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 46929538) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID46929538
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(-c3csc(N)n3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C21H19N5O4S/c1-28-17-7-13(8-18(29-2)20(17)30-3)19(27)14-5-4-12(15-9-31-21(22)25-15)6-16(14)26-11-23-10-24-26/h4-11H,1-3H3,(H2,22,25)
InChIKeyOJZSPKKXYGZDRQ-UHFFFAOYSA-N
XLogP3.23
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929540
2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide
CID 163444408
(2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid
CID 46937379
[4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929638
2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide
CID 74963332
[5-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929432
N-[5-[3-(1,2,4-triazol-1-yl)phenyl]-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 66987753
(2-amino-5-pyrimidin-5-ylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 25064338
4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
CID 746809
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dimethoxybenzamide
CID 23102404
(2-amino-1,3-thiazol-4-yl)-(2,4-dimethoxyphenyl)methanone
CID 82133581
4-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 18707352

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 46929538) is [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccc(-c3csc(N)n3)cc2-n2cncn2)cc(OC)c1OC.
What is the InChIKey of [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is OJZSPKKXYGZDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-28-17-7-13(8-18(29-2)20(17)30-3)19(27)14-5-4-12(15-9-31-21(22)25-15)6-16(14)26-11-23-10-24-26/h4-11H,1-3H3,(H2,22,25).
What are the key properties of [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 437.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 46929538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).