N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide

C19H31N5O2 — CID 124684050

IUPACN-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCCO[C@H]1C[C@H](N(C)C(=O)c2cn(C3CCNCC3)nn2)C12CCCC2
InChIInChI=1S/C19H31N5O2/c1-3-26-17-12-16(19(17)8-4-5-9-19)23(2)18(25)15-13-24(22-21-15)14-6-10-20-11-7-14/h13-14,16-17,20H,3-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyDAYSULOEXBGVFS-IRXDYDNUSA-N
MW361.49 g/mol
LogP2.01
Rot. Bonds5

About N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide

N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 124684050) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID124684050
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC NameN-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCCO[C@H]1C[C@H](N(C)C(=O)c2cn(C3CCNCC3)nn2)C12CCCC2
InChIInChI=1S/C19H31N5O2/c1-3-26-17-12-16(19(17)8-4-5-9-19)23(2)18(25)15-13-24(22-21-15)14-6-10-20-11-7-14/h13-14,16-17,20H,3-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyDAYSULOEXBGVFS-IRXDYDNUSA-N
XLogP2.01
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide with MolForge

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Related Compounds

N-[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 124683338
N-(3-ethoxy-2,2-dimethylcyclobutyl)-1-piperidin-4-yl-N-propyltriazole-4-carboxamide
CID 119800326
N-cyclopentyl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119696941
N-cyclohexyl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 63282846
N-cyclooctyl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119763852
N,N-diethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671423
N-[[1-(dimethylamino)cyclopentyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119830076
N-butan-2-yl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119737731
N-butyl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672309
N,N-bis(3-methylbutyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672595
N-(cyclopropylmethyl)-N-ethyl-1-piperidin-4-yltriazole-4-carboxamide
CID 63954765
N-methyl-N-(2-methylsulfonylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 79841941

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide (CID 124684050) is N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide is CCO[C@H]1C[C@H](N(C)C(=O)c2cn(C3CCNCC3)nn2)C12CCCC2.
What is the InChIKey of N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is DAYSULOEXBGVFS-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-3-26-17-12-16(19(17)8-4-5-9-19)23(2)18(25)15-13-24(22-21-15)14-6-10-20-11-7-14/h13-14,16-17,20H,3-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide?
N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-ethoxyspiro[3.4]octan-1-yl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 124684050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).