2-[2-[[4-[(3S)-3-aminobutyl]-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

C22H24N6O3S2 — CID 138705934

IUPAC2-[2-[[4-[(3S)-3-aminobutyl]-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(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1
InChIInChI=1S/C22H24N6O3S2/c1-11(23)3-4-15-18-12(22(5-6-22)27-20(18)31)7-17(29)28(15)8-16-25-14(10-32-16)21-26-13(9-33-21)19(30)24-2/h7,9-11H,3-6,8,23H2,1-2H3,(H,24,30)(H,27,31)/t11-/m0/s1
InChIKeyNKARNMMQMIRFSW-NSHDSACASA-N
MW484.61 g/mol
LogP1.85
Rot. Bonds7

About 2-[2-[[4-[(3S)-3-aminobutyl]-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-[(3S)-3-aminobutyl]-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 138705934) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[2-[[4-[(3S)-3-aminobutyl]-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-[(3S)-3-aminobutyl]-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 CID138705934
Molecular FormulaC22H24N6O3S2
Molecular Weight484.61 g/mol
Exact Mass484.14
IUPAC Name2-[2-[[4-[(3S)-3-aminobutyl]-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(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1
InChIInChI=1S/C22H24N6O3S2/c1-11(23)3-4-15-18-12(22(5-6-22)27-20(18)31)7-17(29)28(15)8-16-25-14(10-32-16)21-26-13(9-33-21)19(30)24-2/h7,9-11H,3-6,8,23H2,1-2H3,(H,24,30)(H,27,31)/t11-/m0/s1
InChIKeyNKARNMMQMIRFSW-NSHDSACASA-N
XLogP1.85
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[4-[(3S)-3-aminobutyl]-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-[(3S)-3-aminobutyl]-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-[(3S)-3-aminobutyl]-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 138705934) is 2-[2-[[4-[(3S)-3-aminobutyl]-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-[(3S)-3-aminobutyl]-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-[(3S)-3-aminobutyl]-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(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1.
What is the InChIKey of 2-[2-[[4-[(3S)-3-aminobutyl]-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 NKARNMMQMIRFSW-NSHDSACASA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-11(23)3-4-15-18-12(22(5-6-22)27-20(18)31)7-17(29)28(15)8-16-25-14(10-32-16)21-26-13(9-33-21)19(30)24-2/h7,9-11H,3-6,8,23H2,1-2H3,(H,24,30)(H,27,31)/t11-/m0/s1.
What are the key properties of 2-[2-[[4-[(3S)-3-aminobutyl]-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-[(3S)-3-aminobutyl]-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 484.61 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(3S)-3-aminobutyl]-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 138705934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).