N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C23H29N5O4S — CID 24816584

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)CN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H29N5O4S/c1-14(2)11-26(21(31)16-13-33-23(3)10-9-17(29)28(16)23)18-19(24)27(22(32)25-20(18)30)12-15-7-5-4-6-8-15/h4-8,14,16H,9-13,24H2,1-3H3,(H,25,30,32)
InChIKeyZQVIGKUOUNEIGJ-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.61
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 24816584) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID24816584
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC(C)CN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H29N5O4S/c1-14(2)11-26(21(31)16-13-33-23(3)10-9-17(29)28(16)23)18-19(24)27(22(32)25-20(18)30)12-15-7-5-4-6-8-15/h4-8,14,16H,9-13,24H2,1-3H3,(H,25,30,32)
InChIKeyZQVIGKUOUNEIGJ-UHFFFAOYSA-N
XLogP1.61
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 24816584) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC(C)CN(C(=O)C1CSC2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is ZQVIGKUOUNEIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-14(2)11-26(21(31)16-13-33-23(3)10-9-17(29)28(16)23)18-19(24)27(22(32)25-20(18)30)12-15-7-5-4-6-8-15/h4-8,14,16H,9-13,24H2,1-3H3,(H,25,30,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-7a-methyl-N-(2-methylpropyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 24816584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).