2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide

C21H23N3O4S — CID 88573620

IUPAC2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide
SMILESCCC1=NC=C(C(=O)Nc2nc(-c3ccco3)c(C(=O)C3CCOCC3)s2)CC1
InChIInChI=1S/C21H23N3O4S/c1-2-15-6-5-14(12-22-15)20(26)24-21-23-17(16-4-3-9-28-16)19(29-21)18(25)13-7-10-27-11-8-13/h3-4,9,12-13H,2,5-8,10-11H2,1H3,(H,23,24,26)
InChIKeyKVCLXDHJVBOBSZ-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.48
Rot. Bonds6

About 2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide

2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide (PubChem CID 88573620) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide
PubChem CID88573620
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide
SMILESCCC1=NC=C(C(=O)Nc2nc(-c3ccco3)c(C(=O)C3CCOCC3)s2)CC1
InChIInChI=1S/C21H23N3O4S/c1-2-15-6-5-14(12-22-15)20(26)24-21-23-17(16-4-3-9-28-16)19(29-21)18(25)13-7-10-27-11-8-13/h3-4,9,12-13H,2,5-8,10-11H2,1H3,(H,23,24,26)
InChIKeyKVCLXDHJVBOBSZ-UHFFFAOYSA-N
XLogP4.48
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide (CID 88573620) is 2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide is CCC1=NC=C(C(=O)Nc2nc(-c3ccco3)c(C(=O)C3CCOCC3)s2)CC1.
What is the InChIKey of 2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide?
The InChIKey is KVCLXDHJVBOBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-15-6-5-14(12-22-15)20(26)24-21-23-17(16-4-3-9-28-16)19(29-21)18(25)13-7-10-27-11-8-13/h3-4,9,12-13H,2,5-8,10-11H2,1H3,(H,23,24,26).
What are the key properties of 2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide?
2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 88573620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).