N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C28H27N7O3S — CID 122638514

About N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 122638514) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 122638514
• Molecular Formula: C28H27N7O3S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C5CC(OC)C5)nc4-c4ccccn4)cs3)cn2)cc1
• InChI: InChI=1S/C28H27N7O3S/c1-37-21-8-6-18(7-9-21)14-34-15-19(13-30-34)28-32-25(17-39-28)27(36)31-24-16-35(20-11-22(12-20)38-2)33-26(24)23-5-3-4-10-29-23/h3-10,13,15-17,20,22H,11-12,14H2,1-2H3,(H,31,36)
• InChIKey: BNCKSSOGZYIRNC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 122638514) is N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C5CC(OC)C5)nc4-c4ccccn4)cs3)cn2)cc1.

What is the InChIKey of N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is BNCKSSOGZYIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-37-21-8-6-18(7-9-21)14-34-15-19(13-30-34)28-32-25(17-39-28)27(36)31-24-16-35(20-11-22(12-20)38-2)33-26(24)23-5-3-4-10-29-23/h3-10,13,15-17,20,22H,11-12,14H2,1-2H3,(H,31,36).

What are the key properties of N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).