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

C26H28N4O3S2 — CID 87056269

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

N-tert-butyl-8-(2,4-dimethyl-1,3-thiazol-5-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 87056269) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-tert-butyl-8-(2,4-dimethyl-1,3-thiazol-5-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-8-(2,4-dimethyl-1,3-thiazol-5-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 87056269
• Molecular Formula: C26H28N4O3S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-tert-butyl-8-(2,4-dimethyl-1,3-thiazol-5-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1sc(C)nc1C)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C26H28N4O3S2/c1-14-24(35-15(2)27-14)18-10-17-21(11-20(18)32-7)33-12-19-22(25(31)29(6)26(3,4)5)28-30(23(17)19)16-8-9-34-13-16/h8-11,13H,12H2,1-7H3
• InChIKey: TZUGMGJPKSIEJN-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 69.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-8-(2,4-dimethyl-1,3-thiazol-5-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 87056269) is N-tert-butyl-8-(2,4-dimethyl-1,3-thiazol-5-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

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

The canonical SMILES for N-tert-butyl-8-(2,4-dimethyl-1,3-thiazol-5-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1sc(C)nc1C)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2.

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

The InChIKey is TZUGMGJPKSIEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-14-24(35-15(2)27-14)18-10-17-21(11-20(18)32-7)33-12-19-22(25(31)29(6)26(3,4)5)28-30(23(17)19)16-8-9-34-13-16/h8-11,13H,12H2,1-7H3.

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

N-tert-butyl-8-(2,4-dimethyl-1,3-thiazol-5-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-8-(2,4-dimethyl-1,3-thiazol-5-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 87056269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).