N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide

C22H24F2N4O2S — CID 144623679

IUPACN-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide
SMILESCC(F)(F)CCc1cc(/C=C/C(=O)N2CCC(=Cc3cscn3)CC2)cnc1NC=O
InChIInChI=1S/C22H24F2N4O2S/c1-22(23,24)7-4-18-10-17(12-25-21(18)26-14-29)2-3-20(30)28-8-5-16(6-9-28)11-19-13-31-15-27-19/h2-3,10-15H,4-9H2,1H3,(H,25,26,29)/b3-2+
InChIKeySGVACBYDMJXPKY-NSCUHMNNSA-N
MW446.52 g/mol
LogP4.41
Rot. Bonds8

About N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide

N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide (PubChem CID 144623679) has the molecular formula C22H24F2N4O2S and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide.

Molecular Properties

Compound NameN-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide
PubChem CID144623679
Molecular FormulaC22H24F2N4O2S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC NameN-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide
SMILESCC(F)(F)CCc1cc(/C=C/C(=O)N2CCC(=Cc3cscn3)CC2)cnc1NC=O
InChIInChI=1S/C22H24F2N4O2S/c1-22(23,24)7-4-18-10-17(12-25-21(18)26-14-29)2-3-20(30)28-8-5-16(6-9-28)11-19-13-31-15-27-19/h2-3,10-15H,4-9H2,1H3,(H,25,26,29)/b3-2+
InChIKeySGVACBYDMJXPKY-NSCUHMNNSA-N
XLogP4.41
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide?
The IUPAC name of N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide (CID 144623679) is N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide.
What is the SMILES notation for N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide?
The canonical SMILES for N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide is CC(F)(F)CCc1cc(/C=C/C(=O)N2CCC(=Cc3cscn3)CC2)cnc1NC=O.
What is the InChIKey of N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide?
The InChIKey is SGVACBYDMJXPKY-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H24F2N4O2S/c1-22(23,24)7-4-18-10-17(12-25-21(18)26-14-29)2-3-20(30)28-8-5-16(6-9-28)11-19-13-31-15-27-19/h2-3,10-15H,4-9H2,1H3,(H,25,26,29)/b3-2+.
What are the key properties of N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide?
N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide has a molecular weight of 446.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-difluorobutyl)-5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]-2-pyridinyl]formamide is sourced from PubChem (CID 144623679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).