(2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one

C20H35N5O — CID 46994272

IUPAC(2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC(Cn2cc(C3CCCCC3)nn2)CC1
InChIInChI=1S/C20H35N5O/c1-3-15(2)19(21)20(26)24-11-9-16(10-12-24)13-25-14-18(22-23-25)17-7-5-4-6-8-17/h14-17,19H,3-13,21H2,1-2H3/t15-,19-/m0/s1
InChIKeyHIEANZAFUTZACS-KXBFYZLASA-N
MW361.53 g/mol
LogP2.94
Rot. Bonds6

About (2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one

(2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one (PubChem CID 46994272) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
PubChem CID46994272
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name(2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC(Cn2cc(C3CCCCC3)nn2)CC1
InChIInChI=1S/C20H35N5O/c1-3-15(2)19(21)20(26)24-11-9-16(10-12-24)13-25-14-18(22-23-25)17-7-5-4-6-8-17/h14-17,19H,3-13,21H2,1-2H3/t15-,19-/m0/s1
InChIKeyHIEANZAFUTZACS-KXBFYZLASA-N
XLogP2.94
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
CID 46999282
(2S,3S)-2-amino-3-methyl-1-[4-(triazol-1-ylmethyl)piperidin-1-yl]pentan-1-one;hydrochloride
CID 86784374
N-cycloheptyl-4-[(4-cyclopropyltriazol-1-yl)methyl]piperidine-1-carboxamide
CID 46999186
(2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 31134660
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
(2R,3R)-2-amino-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 67299766
2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119765862
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273
4-[(4-cyclopropyltriazol-1-yl)methyl]-1-pentylpiperidine
CID 46991997
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641
4-(2-amino-3-methylpentanoyl)-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 119729438
(2S,3S)-2-amino-3-methyl-1-[(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 124684102

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one (CID 46994272) is (2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CCC(Cn2cc(C3CCCCC3)nn2)CC1.
What is the InChIKey of (2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one?
The InChIKey is HIEANZAFUTZACS-KXBFYZLASA-N. The full InChI is InChI=1S/C20H35N5O/c1-3-15(2)19(21)20(26)24-11-9-16(10-12-24)13-25-14-18(22-23-25)17-7-5-4-6-8-17/h14-17,19H,3-13,21H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one?
(2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one has a molecular weight of 361.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 46994272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).