6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide

C20H18N4O3S2 — CID 10224331

IUPAC6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESCc1nc(CNC(=O)c2cn3c(=O)n(Cc4ccccc4)c(=O)c(C)c3s2)cs1
InChIInChI=1S/C20H18N4O3S2/c1-12-18(26)23(9-14-6-4-3-5-7-14)20(27)24-10-16(29-19(12)24)17(25)21-8-15-11-28-13(2)22-15/h3-7,10-11H,8-9H2,1-2H3,(H,21,25)
InChIKeyDPHJIXOFLYYVFJ-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.57
Rot. Bonds5

About 6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide

6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (PubChem CID 10224331) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
PubChem CID10224331
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESCc1nc(CNC(=O)c2cn3c(=O)n(Cc4ccccc4)c(=O)c(C)c3s2)cs1
InChIInChI=1S/C20H18N4O3S2/c1-12-18(26)23(9-14-6-4-3-5-7-14)20(27)24-10-16(29-19(12)24)17(25)21-8-15-11-28-13(2)22-15/h3-7,10-11H,8-9H2,1-2H3,(H,21,25)
InChIKeyDPHJIXOFLYYVFJ-UHFFFAOYSA-N
XLogP2.57
TPSA85.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The IUPAC name of 6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (CID 10224331) is 6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The canonical SMILES for 6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is Cc1nc(CNC(=O)c2cn3c(=O)n(Cc4ccccc4)c(=O)c(C)c3s2)cs1.
What is the InChIKey of 6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The InChIKey is DPHJIXOFLYYVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-12-18(26)23(9-14-6-4-3-5-7-14)20(27)24-10-16(29-19(12)24)17(25)21-8-15-11-28-13(2)22-15/h3-7,10-11H,8-9H2,1-2H3,(H,21,25).
What are the key properties of 6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 10224331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).