N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide

C18H29N5O — CID 95327157

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H](Cn2cncn2)C1)NCCC1=CCCCC1
InChIInChI=1S/C18H29N5O/c24-18(20-9-8-16-5-2-1-3-6-16)13-22-10-4-7-17(11-22)12-23-15-19-14-21-23/h5,14-15,17H,1-4,6-13H2,(H,20,24)/t17-/m0/s1
InChIKeyGOPJDFIAZNLQKC-KRWDZBQOSA-N
MW331.46 g/mol
LogP2.00
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide (PubChem CID 95327157) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
PubChem CID95327157
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H](Cn2cncn2)C1)NCCC1=CCCCC1
InChIInChI=1S/C18H29N5O/c24-18(20-9-8-16-5-2-1-3-6-16)13-22-10-4-7-17(11-22)12-23-15-19-14-21-23/h5,14-15,17H,1-4,6-13H2,(H,20,24)/t17-/m0/s1
InChIKeyGOPJDFIAZNLQKC-KRWDZBQOSA-N
XLogP2.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-thiophen-2-ylethyl)-2-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95341631
N-(3-phenylpropyl)-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95341612
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 51970015
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-formylpiperidin-1-yl)acetamide
CID 62655682
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63267549
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673045
N-(5-chloro-2-pyridinyl)-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95316363
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-3-methylpiperazin-1-yl]acetamide
CID 55627456
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 95276948
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 8903400
N-[(1R)-1-(furan-2-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95309263
N-(5-chloro-2-pyridinyl)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]piperidine-3-carboxamide
CID 55816121

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide (CID 95327157) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide is O=C(CN1CCC[C@H](Cn2cncn2)C1)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
The InChIKey is GOPJDFIAZNLQKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N5O/c24-18(20-9-8-16-5-2-1-3-6-16)13-22-10-4-7-17(11-22)12-23-15-19-14-21-23/h5,14-15,17H,1-4,6-13H2,(H,20,24)/t17-/m0/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide has a molecular weight of 331.46 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 95327157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).