(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone

C25H29ClN2O2S — CID 42773616

About (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone

(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 42773616) has the molecular formula C25H29ClN2O2S and a molecular weight of 457.04 g/mol. Its IUPAC name is (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

• Compound Name: (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
• PubChem CID: 42773616
• Molecular Formula: C25H29ClN2O2S
• Molecular Weight: 457.04 g/mol
• Exact Mass: 456.16
• IUPAC Name: (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
• SMILES: CCCCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H29ClN2O2S/c1-2-3-4-19-5-7-20(8-6-19)23(29)27-15-13-25(14-16-27)28(17-18-31-25)24(30)21-9-11-22(26)12-10-21/h5-12H,2-4,13-18H2,1H3
• InChIKey: VSMJXJDOLNANOR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.04
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone?

The IUPAC name of (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone (CID 42773616) is (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone.

What is the SMILES notation for (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone?

The canonical SMILES for (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone is CCCCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone?

The InChIKey is VSMJXJDOLNANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2S/c1-2-3-4-19-5-7-20(8-6-19)23(29)27-15-13-25(14-16-27)28(17-18-31-25)24(30)21-9-11-22(26)12-10-21/h5-12H,2-4,13-18H2,1H3.

What are the key properties of (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone?

(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 457.04 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 42773616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).