(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C27H43N5OS — CID 93146165

IUPAC(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCCCNC(=S)N1CCC2(CC1)N[C@@H]([C@H](C)CC)C(=O)N2C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H43N5OS/c1-4-15-28-26(34)31-18-13-27(14-19-31)29-24(21(3)5-2)25(33)32(27)23-11-16-30(17-12-23)20-22-9-7-6-8-10-22/h6-10,21,23-24,29H,4-5,11-20H2,1-3H3,(H,28,34)/t21-,24+/m1/s1
InChIKeyLKILRSJWGMPWAS-QPPBQGQZSA-N
MW485.74 g/mol
LogP3.57
Rot. Bonds7

About (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 93146165) has the molecular formula C27H43N5OS and a molecular weight of 485.74 g/mol. Its IUPAC name is (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID93146165
Molecular FormulaC27H43N5OS
Molecular Weight485.74 g/mol
Exact Mass485.32
IUPAC Name(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCCCNC(=S)N1CCC2(CC1)N[C@@H]([C@H](C)CC)C(=O)N2C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H43N5OS/c1-4-15-28-26(34)31-18-13-27(14-19-31)29-24(21(3)5-2)25(33)32(27)23-11-16-30(17-12-23)20-22-9-7-6-8-10-22/h6-10,21,23-24,29H,4-5,11-20H2,1-3H3,(H,28,34)/t21-,24+/m1/s1
InChIKeyLKILRSJWGMPWAS-QPPBQGQZSA-N
XLogP3.57
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.74
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide with MolForge

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Related Compounds

(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2S)-butan-2-yl]-N-tert-butyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93146113
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146100
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-N-(4-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93146116
(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-chlorophenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 98337738
(2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146124
(2R)-2-[(2S)-butan-2-yl]-4-ethyl-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146365
2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 83273986
(2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146363
(2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146383
(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145823
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146093

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 93146165) is (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CCCNC(=S)N1CCC2(CC1)N[C@@H]([C@H](C)CC)C(=O)N2C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is LKILRSJWGMPWAS-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H43N5OS/c1-4-15-28-26(34)31-18-13-27(14-19-31)29-24(21(3)5-2)25(33)32(27)23-11-16-30(17-12-23)20-22-9-7-6-8-10-22/h6-10,21,23-24,29H,4-5,11-20H2,1-3H3,(H,28,34)/t21-,24+/m1/s1.
What are the key properties of (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 485.74 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 93146165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).