5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide

C21H17N3O2S2 — CID 30859836

IUPAC5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc(CSc2nc(-c3ccccc3)cs2)o1
InChIInChI=1S/C21H17N3O2S2/c25-20(23-12-16-8-4-5-11-22-16)19-10-9-17(26-19)13-27-21-24-18(14-28-21)15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,23,25)
InChIKeyDHZBUGBDEYJONI-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.02
Rot. Bonds7

About 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide

5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide (PubChem CID 30859836) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
PubChem CID30859836
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc(CSc2nc(-c3ccccc3)cs2)o1
InChIInChI=1S/C21H17N3O2S2/c25-20(23-12-16-8-4-5-11-22-16)19-10-9-17(26-19)13-27-21-24-18(14-28-21)15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,23,25)
InChIKeyDHZBUGBDEYJONI-UHFFFAOYSA-N
XLogP5.02
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide (CID 30859836) is 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide is O=C(NCc1ccccn1)c1ccc(CSc2nc(-c3ccccc3)cs2)o1.
What is the InChIKey of 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The InChIKey is DHZBUGBDEYJONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c25-20(23-12-16-8-4-5-11-22-16)19-10-9-17(26-19)13-27-21-24-18(14-28-21)15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,23,25).
What are the key properties of 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 30859836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).