3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide

C22H22N4O3S2 — CID 52815216

IUPAC3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
SMILESCCCOc1ncccc1CNC(=O)c1oc2ccccc2c1CSc1nnc(C)s1
InChIInChI=1S/C22H22N4O3S2/c1-3-11-28-21-15(7-6-10-23-21)12-24-20(27)19-17(13-30-22-26-25-14(2)31-22)16-8-4-5-9-18(16)29-19/h4-10H,3,11-13H2,1-2H3,(H,24,27)
InChIKeyQZTDTQKJGMRFEM-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.00
Rot. Bonds9

About 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 52815216) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
PubChem CID52815216
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
SMILESCCCOc1ncccc1CNC(=O)c1oc2ccccc2c1CSc1nnc(C)s1
InChIInChI=1S/C22H22N4O3S2/c1-3-11-28-21-15(7-6-10-23-21)12-24-20(27)19-17(13-30-22-26-25-14(2)31-22)16-8-4-5-9-18(16)29-19/h4-10H,3,11-13H2,1-2H3,(H,24,27)
InChIKeyQZTDTQKJGMRFEM-UHFFFAOYSA-N
XLogP5.00
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide (CID 52815216) is 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide is CCCOc1ncccc1CNC(=O)c1oc2ccccc2c1CSc1nnc(C)s1.
What is the InChIKey of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is QZTDTQKJGMRFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-3-11-28-21-15(7-6-10-23-21)12-24-20(27)19-17(13-30-22-26-25-14(2)31-22)16-8-4-5-9-18(16)29-19/h4-10H,3,11-13H2,1-2H3,(H,24,27).
What are the key properties of 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide?
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 52815216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).