5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid

C27H36ClN3O4S — CID 151936131

About 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid

5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid (PubChem CID 151936131) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid
• PubChem CID: 151936131
• Molecular Formula: C27H36ClN3O4S
• Molecular Weight: 534.12 g/mol
• Exact Mass: 533.21
• IUPAC Name: 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCCCC(=O)O)c4Cl)CC3)C2)cs1
• InChI: InChI=1S/C27H36ClN3O4S/c1-19(2)25-29-22(17-36-25)26(34)31-14-15-35-27(18-31)10-12-30(13-11-27)16-21-8-5-7-20(24(21)28)6-3-4-9-23(32)33/h5,7-8,17,19H,3-4,6,9-16,18H2,1-2H3,(H,32,33)
• InChIKey: SZVCWACMPJXRKH-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.12
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid?

The IUPAC name of 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid (CID 151936131) is 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid.

What is the SMILES notation for 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid?

The canonical SMILES for 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCCCC(=O)O)c4Cl)CC3)C2)cs1.

What is the InChIKey of 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid?

The InChIKey is SZVCWACMPJXRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-19(2)25-29-22(17-36-25)26(34)31-14-15-35-27(18-31)10-12-30(13-11-27)16-21-8-5-7-20(24(21)28)6-3-4-9-23(32)33/h5,7-8,17,19H,3-4,6,9-16,18H2,1-2H3,(H,32,33).

What are the key properties of 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid?

5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid has a molecular weight of 534.12 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]pentanoic acid is sourced from PubChem (CID 151936131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).