1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol

C20H26ClN5O2 — CID 146045701

IUPAC1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol
SMILESCC(O)c1nc(C2CCN(c3nc4ccc(Cl)cc4o3)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C20H26ClN5O2/c1-12(27)17-23-18(26(24-17)20(2,3)4)13-7-9-25(10-8-13)19-22-15-6-5-14(21)11-16(15)28-19/h5-6,11-13,27H,7-10H2,1-4H3
InChIKeyWBTASVIFOUQYAZ-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.26
Rot. Bonds3

About 1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol

1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol (PubChem CID 146045701) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol
PubChem CID146045701
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol
SMILESCC(O)c1nc(C2CCN(c3nc4ccc(Cl)cc4o3)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C20H26ClN5O2/c1-12(27)17-23-18(26(24-17)20(2,3)4)13-7-9-25(10-8-13)19-22-15-6-5-14(21)11-16(15)28-19/h5-6,11-13,27H,7-10H2,1-4H3
InChIKeyWBTASVIFOUQYAZ-UHFFFAOYSA-N
XLogP4.26
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine
CID 83842622
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
CID 171335973
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 165435446
1-[1-ethyl-5-[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol
CID 154818661
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-[(1R,5S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 154821040
[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 154565639
N-(2-acetamidoethyl)-1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 154570414
N-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-N,1-dimethylpyrazole-3-carboxamide
CID 172903728
6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole
CID 166603660
2-[3-(1-hydroxyethyl)-5-[1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-4-yl]-1,2,4-triazol-1-yl]acetic acid
CID 155919770
1-(6-chloro-1,3-benzoxazol-2-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
CID 154822947

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol?
The IUPAC name of 1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol (CID 146045701) is 1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol.
What is the SMILES notation for 1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol?
The canonical SMILES for 1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol is CC(O)c1nc(C2CCN(c3nc4ccc(Cl)cc4o3)CC2)n(C(C)(C)C)n1.
What is the InChIKey of 1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol?
The InChIKey is WBTASVIFOUQYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c1-12(27)17-23-18(26(24-17)20(2,3)4)13-7-9-25(10-8-13)19-22-15-6-5-14(21)11-16(15)28-19/h5-6,11-13,27H,7-10H2,1-4H3.
What are the key properties of 1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol?
1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol has a molecular weight of 403.91 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-5-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl]ethanol is sourced from PubChem (CID 146045701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).