4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C22H17N5O2S2 — CID 139232353

IUPAC4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)c2sc(=S)n(-c3ccccc3)c2N)c(C#N)c(-c2ccco2)c1C
InChIInChI=1S/C22H17N5O2S2/c1-12-13(2)25-20(15(11-23)17(12)16-9-6-10-29-16)26-21(28)18-19(24)27(22(30)31-18)14-7-4-3-5-8-14/h3-10H,24H2,1-2H3,(H,25,26,28)
InChIKeyFWYWRUKXZKEVIY-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.25
Rot. Bonds4

About 4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 139232353) has the molecular formula C22H17N5O2S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID139232353
Molecular FormulaC22H17N5O2S2
Molecular Weight447.55 g/mol
Exact Mass447.08
IUPAC Name4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)c2sc(=S)n(-c3ccccc3)c2N)c(C#N)c(-c2ccco2)c1C
InChIInChI=1S/C22H17N5O2S2/c1-12-13(2)25-20(15(11-23)17(12)16-9-6-10-29-16)26-21(28)18-19(24)27(22(30)31-18)14-7-4-3-5-8-14/h3-10H,24H2,1-2H3,(H,25,26,28)
InChIKeyFWYWRUKXZKEVIY-UHFFFAOYSA-N
XLogP5.25
TPSA109.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 139232353) is 4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)c2sc(=S)n(-c3ccccc3)c2N)c(C#N)c(-c2ccco2)c1C.
What is the InChIKey of 4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is FWYWRUKXZKEVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S2/c1-12-13(2)25-20(15(11-23)17(12)16-9-6-10-29-16)26-21(28)18-19(24)27(22(30)31-18)14-7-4-3-5-8-14/h3-10H,24H2,1-2H3,(H,25,26,28).
What are the key properties of 4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139232353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).