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

C25H31N3O2S — CID 3615690

IUPACN-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)c1C
InChIInChI=1S/C25H31N3O2S/c1-19-7-6-10-22(20(19)2)26-24(30)27-15-13-25(14-16-27)28(17-18-31-25)23(29)12-11-21-8-4-3-5-9-21/h3-10H,11-18H2,1-2H3,(H,26,30)
InChIKeyZGYIJMZXFCVPKR-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.84
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3615690) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3615690
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)c1C
InChIInChI=1S/C25H31N3O2S/c1-19-7-6-10-22(20(19)2)26-24(30)27-15-13-25(14-16-27)28(17-18-31-25)23(29)12-11-21-8-4-3-5-9-21/h3-10H,11-18H2,1-2H3,(H,26,30)
InChIKeyZGYIJMZXFCVPKR-UHFFFAOYSA-N
XLogP4.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3970780
4-(3-cyclopentylpropanoyl)-N-(2,6-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4222760
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-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3356898
1-[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 4573177
1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 42774000
N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4680559
4-[2-(4-chlorophenoxy)acetyl]-N-(2-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3540252

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3615690) is N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1cccc(NC(=O)N2CCC3(CC2)SCCN3C(=O)CCc2ccccc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is ZGYIJMZXFCVPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-19-7-6-10-22(20(19)2)26-24(30)27-15-13-25(14-16-27)28(17-18-31-25)23(29)12-11-21-8-4-3-5-9-21/h3-10H,11-18H2,1-2H3,(H,26,30).
What are the key properties of N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3615690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).