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-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide

C25H31N7O3S2 — CID 138705947

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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 138705947) has the molecular formula C25H31N7O3S2 and a molecular weight of 541.70 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-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 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-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 138705947
• Molecular Formula: C25H31N7O3S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.19
• IUPAC Name: 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-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: C[C@H](N)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCN(C)C)cs3)cs1)C1(CC1)NC2=O
• InChI: InChI=1S/C25H31N7O3S2/c1-14(26)4-5-18-21-15(25(6-7-25)30-23(21)35)10-20(33)32(18)11-19-28-17(13-36-19)24-29-16(12-37-24)22(34)27-8-9-31(2)3/h10,12-14H,4-9,11,26H2,1-3H3,(H,27,34)(H,30,35)/t14-/m0/s1
• InChIKey: CIFZTKKLMMVZEO-AWEZNQCLSA-N
• XLogP: 1.78
• TPSA: 135.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 138705947) 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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide is C[C@H](N)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCN(C)C)cs3)cs1)C1(CC1)NC2=O.

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-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is CIFZTKKLMMVZEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H31N7O3S2/c1-14(26)4-5-18-21-15(25(6-7-25)30-23(21)35)10-20(33)32(18)11-19-28-17(13-36-19)24-29-16(12-37-24)22(34)27-8-9-31(2)3/h10,12-14H,4-9,11,26H2,1-3H3,(H,27,34)(H,30,35)/t14-/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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 1.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 138705947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).