(3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide

C17H21N5O — CID 129347242

IUPAC(3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide
SMILESCc1c(NC(=O)N2CC3(CCC3)[C@@H]2c2ccccc2)nnn1C
InChIInChI=1S/C17H21N5O/c1-12-15(19-20-21(12)2)18-16(23)22-11-17(9-6-10-17)14(22)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,18,23)/t14-/m0/s1
InChIKeyIZLBNCQBIWKSID-AWEZNQCLSA-N
MW311.39 g/mol
LogP2.88
Rot. Bonds2

About (3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide

(3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide (PubChem CID 129347242) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide
PubChem CID129347242
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide
SMILESCc1c(NC(=O)N2CC3(CCC3)[C@@H]2c2ccccc2)nnn1C
InChIInChI=1S/C17H21N5O/c1-12-15(19-20-21(12)2)18-16(23)22-11-17(9-6-10-17)14(22)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,18,23)/t14-/m0/s1
InChIKeyIZLBNCQBIWKSID-AWEZNQCLSA-N
XLogP2.88
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,5-Dimethyltriazol-4-yl)-3-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]urea
CID 132321484
1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea
CID 164630892
(3R)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.4]octane-2-carboxamide
CID 164642084
1-[1-[(3-Fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-(3-methylbutan-2-yl)urea
CID 122131622
1-Cyclopropyl-3-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-1-prop-2-enylurea
CID 122131629
1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 125530841
1-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]-3-[(2S)-3-methylbutan-2-yl]urea
CID 125530842
N-[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]-5-methyl-2-azaspiro[5.5]undecane-2-carboxamide
CID 128294370
N-(1,5-dimethyltriazol-4-yl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 128796223
(2S)-N-(1,5-dimethyltriazol-4-yl)-2-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxamide
CID 129508477
(2R)-N-(1,5-dimethyltriazol-4-yl)-2-[(4-fluorophenyl)methyl]-2-methylpyrrolidine-1-carboxamide
CID 129508478
4-[2-(2,4-difluorophenyl)ethyl]-N-(1,5-dimethyltriazol-4-yl)piperidine-1-carboxamide
CID 132310646

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide?
The IUPAC name of (3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide (CID 129347242) is (3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide.
What is the SMILES notation for (3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide?
The canonical SMILES for (3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide is Cc1c(NC(=O)N2CC3(CCC3)[C@@H]2c2ccccc2)nnn1C.
What is the InChIKey of (3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide?
The InChIKey is IZLBNCQBIWKSID-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-15(19-20-21(12)2)18-16(23)22-11-17(9-6-10-17)14(22)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,18,23)/t14-/m0/s1.
What are the key properties of (3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide?
(3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,5-dimethyltriazol-4-yl)-3-phenyl-2-azaspiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 129347242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).