2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide

C18H26N4O2S — CID 9174239

IUPAC2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(=O)c1c(C)[nH]c(-c2csc(CN(C)CC(=O)NC(C)C)n2)c1C
InChIInChI=1S/C18H26N4O2S/c1-10(2)19-15(24)7-22(6)8-16-21-14(9-25-16)18-11(3)17(13(5)23)12(4)20-18/h9-10,20H,7-8H2,1-6H3,(H,19,24)
InChIKeyKAWIVSDWRGZUMN-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.91
Rot. Bonds7

About 2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide

2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 9174239) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide
PubChem CID9174239
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(=O)c1c(C)[nH]c(-c2csc(CN(C)CC(=O)NC(C)C)n2)c1C
InChIInChI=1S/C18H26N4O2S/c1-10(2)19-15(24)7-22(6)8-16-21-14(9-25-16)18-11(3)17(13(5)23)12(4)20-18/h9-10,20H,7-8H2,1-6H3,(H,19,24)
InChIKeyKAWIVSDWRGZUMN-UHFFFAOYSA-N
XLogP2.91
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide (CID 9174239) is 2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide is CC(=O)c1c(C)[nH]c(-c2csc(CN(C)CC(=O)NC(C)C)n2)c1C.
What is the InChIKey of 2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is KAWIVSDWRGZUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-10(2)19-15(24)7-22(6)8-16-21-14(9-25-16)18-11(3)17(13(5)23)12(4)20-18/h9-10,20H,7-8H2,1-6H3,(H,19,24).
What are the key properties of 2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide?
2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 362.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 9174239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).