N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C23H17FN4OS — CID 145423692

IUPACN-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCC#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc(C#N)c1F
InChIInChI=1S/C23H17FN4OS/c1-2-5-16-15(17-8-3-6-14(12-25)21(17)24)7-4-9-18(16)27-22(29)23-28-19-10-11-26-13-20(19)30-23/h3-4,6-9,26H,10-11,13H2,1H3,(H,27,29)
InChIKeyFNFMDRVUUGCIEK-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.09
Rot. Bonds3

About N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 145423692) has the molecular formula C23H17FN4OS and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID145423692
Molecular FormulaC23H17FN4OS
Molecular Weight416.48 g/mol
Exact Mass416.11
IUPAC NameN-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCC#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc(C#N)c1F
InChIInChI=1S/C23H17FN4OS/c1-2-5-16-15(17-8-3-6-14(12-25)21(17)24)7-4-9-18(16)27-22(29)23-28-19-10-11-26-13-20(19)30-23/h3-4,6-9,26H,10-11,13H2,1H3,(H,27,29)
InChIKeyFNFMDRVUUGCIEK-UHFFFAOYSA-N
XLogP4.09
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 145423692) is N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CC#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1cccc(C#N)c1F.
What is the InChIKey of N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is FNFMDRVUUGCIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4OS/c1-2-5-16-15(17-8-3-6-14(12-25)21(17)24)7-4-9-18(16)27-22(29)23-28-19-10-11-26-13-20(19)30-23/h3-4,6-9,26H,10-11,13H2,1H3,(H,27,29).
What are the key properties of N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyano-2-fluorophenyl)-2-prop-1-ynylphenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 145423692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).