4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C24H35N3O2S — CID 4222760

IUPAC4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1CCC2(CC1)SCCN2C(=O)CCC1CCCC1
InChIInChI=1S/C24H35N3O2S/c1-18-6-5-7-19(2)22(18)25-23(29)26-14-12-24(13-15-26)27(16-17-30-24)21(28)11-10-20-8-3-4-9-20/h5-7,20H,3-4,8-17H2,1-2H3,(H,25,29)
InChIKeyAHSBHYXGKDAJTK-UHFFFAOYSA-N
MW429.63 g/mol
LogP5.17
Rot. Bonds4

About 4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 4222760) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is 4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID4222760
Molecular FormulaC24H35N3O2S
Molecular Weight429.63 g/mol
Exact Mass429.24
IUPAC Name4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1CCC2(CC1)SCCN2C(=O)CCC1CCCC1
InChIInChI=1S/C24H35N3O2S/c1-18-6-5-7-19(2)22(18)25-23(29)26-14-12-24(13-15-26)27(16-17-30-24)21(28)11-10-20-8-3-4-9-20/h5-7,20H,3-4,8-17H2,1-2H3,(H,25,29)
InChIKeyAHSBHYXGKDAJTK-UHFFFAOYSA-N
XLogP5.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyclopentylpropanoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3439262
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3877023
2-chloro-1-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3964615
N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3615690
3-cyclopentyl-1-[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3948753
N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46122828
N-(4-chlorophenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773916
4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3356898
3-cyclopentyl-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 134021008
4-[4-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-N-(2,6-dimethylphenyl)-4-methylpiperidine-1-carboxamide
CID 59657490
4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3970780
N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3916921

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 4222760) is 4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1cccc(C)c1NC(=O)N1CCC2(CC1)SCCN2C(=O)CCC1CCCC1.
What is the InChIKey of 4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is AHSBHYXGKDAJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-18-6-5-7-19(2)22(18)25-23(29)26-14-12-24(13-15-26)27(16-17-30-24)21(28)11-10-20-8-3-4-9-20/h5-7,20H,3-4,8-17H2,1-2H3,(H,25,29).
What are the key properties of 4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 429.63 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 4222760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).