(3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol

C20H26N4O2 — CID 129484807

IUPAC(3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
SMILESCc1oc2ccccc2c1CN1CCC[C@@](O)(c2cn(C(C)C)nn2)C1
InChIInChI=1S/C20H26N4O2/c1-14(2)24-12-19(21-22-24)20(25)9-6-10-23(13-20)11-17-15(3)26-18-8-5-4-7-16(17)18/h4-5,7-8,12,14,25H,6,9-11,13H2,1-3H3/t20-/m0/s1
InChIKeyFEYPVJGLQXPLDN-FQEVSTJZSA-N
MW354.45 g/mol
LogP3.40
Rot. Bonds4

About (3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol

(3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol (PubChem CID 129484807) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
PubChem CID129484807
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
SMILESCc1oc2ccccc2c1CN1CCC[C@@](O)(c2cn(C(C)C)nn2)C1
InChIInChI=1S/C20H26N4O2/c1-14(2)24-12-19(21-22-24)20(25)9-6-10-23(13-20)11-17-15(3)26-18-8-5-4-7-16(17)18/h4-5,7-8,12,14,25H,6,9-11,13H2,1-3H3/t20-/m0/s1
InChIKeyFEYPVJGLQXPLDN-FQEVSTJZSA-N
XLogP3.40
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
The IUPAC name of (3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol (CID 129484807) is (3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol.
What is the SMILES notation for (3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
The canonical SMILES for (3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol is Cc1oc2ccccc2c1CN1CCC[C@@](O)(c2cn(C(C)C)nn2)C1.
What is the InChIKey of (3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
The InChIKey is FEYPVJGLQXPLDN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14(2)24-12-19(21-22-24)20(25)9-6-10-23(13-20)11-17-15(3)26-18-8-5-4-7-16(17)18/h4-5,7-8,12,14,25H,6,9-11,13H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
(3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol has a molecular weight of 354.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol is sourced from PubChem (CID 129484807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).