N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C24H28ClN3O2S — CID 46122828

IUPACN-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)cc1Cl
InChIInChI=1S/C24H28ClN3O2S/c1-18-7-9-20(17-21(18)25)26-23(30)27-13-11-24(12-14-27)28(15-16-31-24)22(29)10-8-19-5-3-2-4-6-19/h2-7,9,17H,8,10-16H2,1H3,(H,26,30)
InChIKeyXHKLWVSDTCHYFU-UHFFFAOYSA-N
MW458.03 g/mol
LogP5.18
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 46122828) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID46122828
Molecular FormulaC24H28ClN3O2S
Molecular Weight458.03 g/mol
Exact Mass457.16
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)cc1Cl
InChIInChI=1S/C24H28ClN3O2S/c1-18-7-9-20(17-21(18)25)26-23(30)27-13-11-24(12-14-27)28(15-16-31-24)22(29)10-8-19-5-3-2-4-6-19/h2-7,9,17H,8,10-16H2,1H3,(H,26,30)
InChIKeyXHKLWVSDTCHYFU-UHFFFAOYSA-N
XLogP5.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.03
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773916
N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3615690
4-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3876962
N-(3,4-dimethylphenyl)-4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4237278
1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 4272586
1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 4026257
1-[8-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 3896278
4-[2-(4-chlorophenoxy)acetyl]-N-(3-ethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3351933
1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 4573177
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
4-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773878
4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4222760

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 46122828) is N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is XHKLWVSDTCHYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-18-7-9-20(17-21(18)25)26-23(30)27-13-11-24(12-14-27)28(15-16-31-24)22(29)10-8-19-5-3-2-4-6-19/h2-7,9,17H,8,10-16H2,1H3,(H,26,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 458.03 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 46122828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).