2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide

C21H22N6O3S2 — CID 138705946

IUPAC2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(-c2csc(Cn3c(CCCN)c4c(cc3=O)C3(CC3)NC4=O)n2)n1
InChIInChI=1S/C21H22N6O3S2/c1-23-18(29)12-9-32-20(25-12)13-10-31-15(24-13)8-27-14(3-2-6-22)17-11(7-16(27)28)21(4-5-21)26-19(17)30/h7,9-10H,2-6,8,22H2,1H3,(H,23,29)(H,26,30)
InChIKeyAZMKYZIITBQEFE-UHFFFAOYSA-N
MW470.58 g/mol
LogP1.46
Rot. Bonds7

About 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide

2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 138705946) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID138705946
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC Name2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(-c2csc(Cn3c(CCCN)c4c(cc3=O)C3(CC3)NC4=O)n2)n1
InChIInChI=1S/C21H22N6O3S2/c1-23-18(29)12-9-32-20(25-12)13-10-31-15(24-13)8-27-14(3-2-6-22)17-11(7-16(27)28)21(4-5-21)26-19(17)30/h7,9-10H,2-6,8,22H2,1H3,(H,23,29)(H,26,30)
InChIKeyAZMKYZIITBQEFE-UHFFFAOYSA-N
XLogP1.46
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide (CID 138705946) is 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide is CNC(=O)c1csc(-c2csc(Cn3c(CCCN)c4c(cc3=O)C3(CC3)NC4=O)n2)n1.
What is the InChIKey of 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is AZMKYZIITBQEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-23-18(29)12-9-32-20(25-12)13-10-31-15(24-13)8-27-14(3-2-6-22)17-11(7-16(27)28)21(4-5-21)26-19(17)30/h7,9-10H,2-6,8,22H2,1H3,(H,23,29)(H,26,30).
What are the key properties of 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide?
2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3-aminopropyl)-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 138705946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).