N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C25H26N4O3S2 — CID 87056512

About N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 87056512) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 87056512
• Molecular Formula: C25H26N4O3S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.14
• IUPAC Name: N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cnc(C)s1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C25H26N4O3S2/c1-14-26-11-21(34-14)16-9-17-20(10-19(16)31-6)32-12-18-22(24(30)28(5)25(2,3)4)27-29(23(17)18)15-7-8-33-13-15/h7-11,13H,12H2,1-6H3
• InChIKey: AZBLYZACZNMJCZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 69.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 87056512) is N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cnc(C)s1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2.

What is the InChIKey of N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is AZBLYZACZNMJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-14-26-11-21(34-14)16-9-17-20(10-19(16)31-6)32-12-18-22(24(30)28(5)25(2,3)4)27-29(23(17)18)15-7-8-33-13-15/h7-11,13H,12H2,1-6H3.

What are the key properties of N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-7-methoxy-N-methyl-8-(2-methyl-1,3-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 87056512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).