1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide

C28H29N9O3S2 — CID 66550115

About 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide

1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide (PubChem CID 66550115) has the molecular formula C28H29N9O3S2 and a molecular weight of 603.73 g/mol. Its IUPAC name is 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide
• PubChem CID: 66550115
• Molecular Formula: C28H29N9O3S2
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.18
• IUPAC Name: 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide
• SMILES: COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(-c5n[nH]c(=S)n5C)cc4)C3)nc3scnc23)cc1OC
• InChI: InChI=1S/C28H29N9O3S2/c1-36-24(34-35-28(36)41)16-6-8-18(9-7-16)31-25(38)17-5-4-12-37(14-17)27-32-23(22-26(33-27)42-15-29-22)30-19-10-11-20(39-2)21(13-19)40-3/h6-11,13,15,17H,4-5,12,14H2,1-3H3,(H,31,38)(H,35,41)(H,30,32,33)
• InChIKey: RADAJRUXDPSPMS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 135.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide?

The IUPAC name of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide (CID 66550115) is 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide is COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(-c5n[nH]c(=S)n5C)cc4)C3)nc3scnc23)cc1OC.

What is the InChIKey of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide?

The InChIKey is RADAJRUXDPSPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O3S2/c1-36-24(34-35-28(36)41)16-6-8-18(9-7-16)31-25(38)17-5-4-12-37(14-17)27-32-23(22-26(33-27)42-15-29-22)30-19-10-11-20(39-2)21(13-19)40-3/h6-11,13,15,17H,4-5,12,14H2,1-3H3,(H,31,38)(H,35,41)(H,30,32,33).

What are the key properties of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide?

1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 603.73 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 66550115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).