(3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide

C19H24N4O2 — CID 124618645

IUPAC(3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1cc2c(cc1C)[C@H](C(=O)NCc1nnc(C3CCC3)n1C)CO2
InChIInChI=1S/C19H24N4O2/c1-11-7-14-15(10-25-16(14)8-12(11)2)19(24)20-9-17-21-22-18(23(17)3)13-5-4-6-13/h7-8,13,15H,4-6,9-10H2,1-3H3,(H,20,24)/t15-/m1/s1
InChIKeyKCSCFHYXOYBDFF-OAHLLOKOSA-N
MW340.43 g/mol
LogP2.49
Rot. Bonds4

About (3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 124618645) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID124618645
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1cc2c(cc1C)[C@H](C(=O)NCc1nnc(C3CCC3)n1C)CO2
InChIInChI=1S/C19H24N4O2/c1-11-7-14-15(10-25-16(14)8-12(11)2)19(24)20-9-17-21-22-18(23(17)3)13-5-4-6-13/h7-8,13,15H,4-6,9-10H2,1-3H3,(H,20,24)/t15-/m1/s1
InChIKeyKCSCFHYXOYBDFF-OAHLLOKOSA-N
XLogP2.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide (CID 124618645) is (3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide is Cc1cc2c(cc1C)[C@H](C(=O)NCc1nnc(C3CCC3)n1C)CO2.
What is the InChIKey of (3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is KCSCFHYXOYBDFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-11-7-14-15(10-25-16(14)8-12(11)2)19(24)20-9-17-21-22-18(23(17)3)13-5-4-6-13/h7-8,13,15H,4-6,9-10H2,1-3H3,(H,20,24)/t15-/m1/s1.
What are the key properties of (3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 124618645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).