[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone

C23H34N6O3 — CID 66929110

IUPAC[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)n2nc(Nc3ccc(OCCN4CCCCC4)cc3)nc2N)CC1
InChIInChI=1S/C23H34N6O3/c1-31-19-9-5-17(6-10-19)21(30)29-22(24)26-23(27-29)25-18-7-11-20(12-8-18)32-16-15-28-13-3-2-4-14-28/h7-8,11-12,17,19H,2-6,9-10,13-16H2,1H3,(H3,24,25,26,27)
InChIKeyXEVZDAFRTZGAGE-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.31
Rot. Bonds8

About [5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone

[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 66929110) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is [5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
PubChem CID66929110
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)n2nc(Nc3ccc(OCCN4CCCCC4)cc3)nc2N)CC1
InChIInChI=1S/C23H34N6O3/c1-31-19-9-5-17(6-10-19)21(30)29-22(24)26-23(27-29)25-18-7-11-20(12-8-18)32-16-15-28-13-3-2-4-14-28/h7-8,11-12,17,19H,2-6,9-10,13-16H2,1H3,(H3,24,25,26,27)
InChIKeyXEVZDAFRTZGAGE-UHFFFAOYSA-N
XLogP3.31
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone
CID 66929578
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
CID 24987307
ethyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836577
1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24986250
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
CID 24986952
4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 91271255
decyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836575
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24986245
5-(3-aminophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589844
[5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone
CID 140564281

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone (CID 66929110) is [5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)n2nc(Nc3ccc(OCCN4CCCCC4)cc3)nc2N)CC1.
What is the InChIKey of [5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is XEVZDAFRTZGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-31-19-9-5-17(6-10-19)21(30)29-22(24)26-23(27-29)25-18-7-11-20(12-8-18)32-16-15-28-13-3-2-4-14-28/h7-8,11-12,17,19H,2-6,9-10,13-16H2,1H3,(H3,24,25,26,27).
What are the key properties of [5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone?
[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 442.56 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 66929110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).