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

C19H16ClN3O4S — CID 87218271

IUPAC2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1nc(-c2ccco2)c(C(=O)C2CCOCC2)s1)c1ccnc(Cl)c1
InChIInChI=1S/C19H16ClN3O4S/c20-14-10-12(3-6-21-14)18(25)23-19-22-15(13-2-1-7-27-13)17(28-19)16(24)11-4-8-26-9-5-11/h1-3,6-7,10-11H,4-5,8-9H2,(H,22,23,25)
InChIKeySBUBJRXBTOQKPF-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.31
Rot. Bonds5

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

2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 87218271) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID87218271
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESO=C(Nc1nc(-c2ccco2)c(C(=O)C2CCOCC2)s1)c1ccnc(Cl)c1
InChIInChI=1S/C19H16ClN3O4S/c20-14-10-12(3-6-21-14)18(25)23-19-22-15(13-2-1-7-27-13)17(28-19)16(24)11-4-8-26-9-5-11/h1-3,6-7,10-11H,4-5,8-9H2,(H,22,23,25)
InChIKeySBUBJRXBTOQKPF-UHFFFAOYSA-N
XLogP4.31
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 87218271) is 2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide is O=C(Nc1nc(-c2ccco2)c(C(=O)C2CCOCC2)s1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is SBUBJRXBTOQKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c20-14-10-12(3-6-21-14)18(25)23-19-22-15(13-2-1-7-27-13)17(28-19)16(24)11-4-8-26-9-5-11/h1-3,6-7,10-11H,4-5,8-9H2,(H,22,23,25).
What are the key properties of 2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide?
2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(furan-2-yl)-5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 87218271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).