5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

C17H20ClN5O2 — CID 120643334

IUPAC5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C17H20ClN5O2/c1-23-17(20-15(22-23)10-4-6-19-7-5-10)21-16(24)14-9-11-8-12(18)2-3-13(11)25-14/h2-3,8,10,14,19H,4-7,9H2,1H3,(H,20,21,22,24)
InChIKeyKEJKGCVNBYERKJ-UHFFFAOYSA-N
MW361.83 g/mol
LogP1.88
Rot. Bonds3

About 5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 120643334) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID120643334
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)C1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C17H20ClN5O2/c1-23-17(20-15(22-23)10-4-6-19-7-5-10)21-16(24)14-9-11-8-12(18)2-3-13(11)25-14/h2-3,8,10,14,19H,4-7,9H2,1H3,(H,20,21,22,24)
InChIKeyKEJKGCVNBYERKJ-UHFFFAOYSA-N
XLogP1.88
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 120643334) is 5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is Cn1nc(C2CCNCC2)nc1NC(=O)C1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KEJKGCVNBYERKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-23-17(20-15(22-23)10-4-6-19-7-5-10)21-16(24)14-9-11-8-12(18)2-3-13(11)25-14/h2-3,8,10,14,19H,4-7,9H2,1H3,(H,20,21,22,24).
What are the key properties of 5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 120643334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).