(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C26H32N4OS — CID 93146539

IUPAC(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCc1cccc(NC(=S)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3CC2CC2)c1
InChIInChI=1S/C26H32N4OS/c1-19-6-5-9-22(16-19)27-25(32)29-14-12-26(13-15-29)28-23(17-20-7-3-2-4-8-20)24(31)30(26)18-21-10-11-21/h2-9,16,21,23,28H,10-15,17-18H2,1H3,(H,27,32)/t23-/m0/s1
InChIKeyZDQGNRKFZLJBHT-QHCPKHFHSA-N
MW448.64 g/mol
LogP3.94
Rot. Bonds5

About (2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 93146539) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is (2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID93146539
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCc1cccc(NC(=S)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3CC2CC2)c1
InChIInChI=1S/C26H32N4OS/c1-19-6-5-9-22(16-19)27-25(32)29-14-12-26(13-15-29)28-23(17-20-7-3-2-4-8-20)24(31)30(26)18-21-10-11-21/h2-9,16,21,23,28H,10-15,17-18H2,1H3,(H,27,32)/t23-/m0/s1
InChIKeyZDQGNRKFZLJBHT-QHCPKHFHSA-N
XLogP3.94
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147609
4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 87594968
2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 51070876
(2R)-2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93145796
(2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146137
2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 11532064
1-(4-benzylpiperidine-1-carbonyl)-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 108979983
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 87595185
ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate
CID 11553795
ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 91387809
(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145823
2-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 97472874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of (2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 93146539) is (2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for (2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for (2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is Cc1cccc(NC(=S)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3CC2CC2)c1.
What is the InChIKey of (2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is ZDQGNRKFZLJBHT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-19-6-5-9-22(16-19)27-25(32)29-14-12-26(13-15-29)28-23(17-20-7-3-2-4-8-20)24(31)30(26)18-21-10-11-21/h2-9,16,21,23,28H,10-15,17-18H2,1H3,(H,27,32)/t23-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 448.64 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 93146539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).