4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide

C20H20N6O2S2 — CID 58051112

IUPAC4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(CNC(=O)c2sc(-n3cnn(C(C)c4ccccc4)c3=O)nc2C)cs1
InChIInChI=1S/C20H20N6O2S2/c1-12-17(18(27)21-9-16-10-29-14(3)24-16)30-19(23-12)25-11-22-26(20(25)28)13(2)15-7-5-4-6-8-15/h4-8,10-11,13H,9H2,1-3H3,(H,21,27)
InChIKeyXXEKDCRGGPSASO-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.10
Rot. Bonds6

About 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide

4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 58051112) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide
PubChem CID58051112
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC Name4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(CNC(=O)c2sc(-n3cnn(C(C)c4ccccc4)c3=O)nc2C)cs1
InChIInChI=1S/C20H20N6O2S2/c1-12-17(18(27)21-9-16-10-29-14(3)24-16)30-19(23-12)25-11-22-26(20(25)28)13(2)15-7-5-4-6-8-15/h4-8,10-11,13H,9H2,1-3H3,(H,21,27)
InChIKeyXXEKDCRGGPSASO-UHFFFAOYSA-N
XLogP3.10
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide (CID 58051112) is 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide is Cc1nc(CNC(=O)c2sc(-n3cnn(C(C)c4ccccc4)c3=O)nc2C)cs1.
What is the InChIKey of 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is XXEKDCRGGPSASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-12-17(18(27)21-9-16-10-29-14(3)24-16)30-19(23-12)25-11-22-26(20(25)28)13(2)15-7-5-4-6-8-15/h4-8,10-11,13H,9H2,1-3H3,(H,21,27).
What are the key properties of 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[5-oxo-1-(1-phenylethyl)-1,2,4-triazol-4-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58051112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).