[(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

C19H33N5O — CID 99850060

IUPAC[(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC[C@H](CCC(C)C)C2)nnn1C1CCNCC1
InChIInChI=1S/C19H33N5O/c1-14(2)6-7-16-5-4-12-23(13-16)19(25)18-15(3)24(22-21-18)17-8-10-20-11-9-17/h14,16-17,20H,4-13H2,1-3H3/t16-/m1/s1
InChIKeyLNICXNQPPKTRGD-MRXNPFEDSA-N
MW347.51 g/mol
LogP2.80
Rot. Bonds5

About [(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

[(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 99850060) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is [(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID99850060
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name[(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC[C@H](CCC(C)C)C2)nnn1C1CCNCC1
InChIInChI=1S/C19H33N5O/c1-14(2)6-7-16-5-4-12-23(13-16)19(25)18-15(3)24(22-21-18)17-8-10-20-11-9-17/h14,16-17,20H,4-13H2,1-3H3/t16-/m1/s1
InChIKeyLNICXNQPPKTRGD-MRXNPFEDSA-N
XLogP2.80
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(azepan-1-ylmethyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119875709
(4-ethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119794876
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[3-(2-methylpropoxy)pyrrolidin-1-yl]methanone
CID 119821786
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119788299
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124697610
(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119803692
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 119721579
(4-fluorophenyl)-[1-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)piperidin-3-yl]methanone
CID 119798386
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721578
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124695855
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119804279
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 119698748

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (CID 99850060) is [(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is Cc1c(C(=O)N2CCC[C@H](CCC(C)C)C2)nnn1C1CCNCC1.
What is the InChIKey of [(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is LNICXNQPPKTRGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H33N5O/c1-14(2)6-7-16-5-4-12-23(13-16)19(25)18-15(3)24(22-21-18)17-8-10-20-11-9-17/h14,16-17,20H,4-13H2,1-3H3/t16-/m1/s1.
What are the key properties of [(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
[(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 347.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-methylbutyl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 99850060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).