2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C27H26N6O3S — CID 142585170

About 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142585170) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 142585170
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: COc1cc(N2CCC3(CCN(C(=O)c4csc(-c5cccnc5)n4)CC3)C2=O)ccc1-c1cn[nH]c1
• InChI: InChI=1S/C27H26N6O3S/c1-36-23-13-20(4-5-21(23)19-15-29-30-16-19)33-12-8-27(26(33)35)6-10-32(11-7-27)25(34)22-17-37-24(31-22)18-3-2-9-28-14-18/h2-5,9,13-17H,6-8,10-12H2,1H3,(H,29,30)
• InChIKey: HTDBGGYQEBEKSX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 142585170) is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4csc(-c5cccnc5)n4)CC3)C2=O)ccc1-c1cn[nH]c1.

What is the InChIKey of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is HTDBGGYQEBEKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-36-23-13-20(4-5-21(23)19-15-29-30-16-19)33-12-8-27(26(33)35)6-10-32(11-7-27)25(34)22-17-37-24(31-22)18-3-2-9-28-14-18/h2-5,9,13-17H,6-8,10-12H2,1H3,(H,29,30).

What are the key properties of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 514.61 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142585170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).