N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C20H22N4O2S2 — CID 55505695

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)C3CSC4(C)CCC(=O)N34)cc2)n1
InChIInChI=1S/C20H22N4O2S2/c1-12-10-13(2)22-19(21-12)28-15-6-4-14(5-7-15)23-18(26)16-11-27-20(3)9-8-17(25)24(16)20/h4-7,10,16H,8-9,11H2,1-3H3,(H,23,26)
InChIKeyDRHPBBXXCGQCQM-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.64
Rot. Bonds4

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 55505695) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID55505695
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)C3CSC4(C)CCC(=O)N34)cc2)n1
InChIInChI=1S/C20H22N4O2S2/c1-12-10-13(2)22-19(21-12)28-15-6-4-14(5-7-15)23-18(26)16-11-27-20(3)9-8-17(25)24(16)20/h4-7,10,16H,8-9,11H2,1-3H3,(H,23,26)
InChIKeyDRHPBBXXCGQCQM-UHFFFAOYSA-N
XLogP3.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 55505695) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1cc(C)nc(Sc2ccc(NC(=O)C3CSC4(C)CCC(=O)N34)cc2)n1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is DRHPBBXXCGQCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-12-10-13(2)22-19(21-12)28-15-6-4-14(5-7-15)23-18(26)16-11-27-20(3)9-8-17(25)24(16)20/h4-7,10,16H,8-9,11H2,1-3H3,(H,23,26).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 414.56 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 55505695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).