N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide

C23H19FN4O2S — CID 142971907

IUPACN-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide
SMILESO=CN(Cc1cn(-c2ccc(C3=CCSCC3)c(F)c2)nn1)C(=O)C1=CCC#CC=C1
InChIInChI=1S/C23H19FN4O2S/c24-22-13-20(7-8-21(22)17-9-11-31-12-10-17)28-15-19(25-26-28)14-27(16-29)23(30)18-5-3-1-2-4-6-18/h3,5-9,13,15-16H,4,10-12,14H2
InChIKeyMZSVVJHQHXAVTA-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.30
Rot. Bonds6

About N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide

N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide (PubChem CID 142971907) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide
PubChem CID142971907
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC NameN-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide
SMILESO=CN(Cc1cn(-c2ccc(C3=CCSCC3)c(F)c2)nn1)C(=O)C1=CCC#CC=C1
InChIInChI=1S/C23H19FN4O2S/c24-22-13-20(7-8-21(22)17-9-11-31-12-10-17)28-15-19(25-26-28)14-27(16-29)23(30)18-5-3-1-2-4-6-18/h3,5-9,13,15-16H,4,10-12,14H2
InChIKeyMZSVVJHQHXAVTA-UHFFFAOYSA-N
XLogP3.30
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide?
The IUPAC name of N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide (CID 142971907) is N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide.
What is the SMILES notation for N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide?
The canonical SMILES for N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide is O=CN(Cc1cn(-c2ccc(C3=CCSCC3)c(F)c2)nn1)C(=O)C1=CCC#CC=C1.
What is the InChIKey of N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide?
The InChIKey is MZSVVJHQHXAVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c24-22-13-20(7-8-21(22)17-9-11-31-12-10-17)28-15-19(25-26-28)14-27(16-29)23(30)18-5-3-1-2-4-6-18/h3,5-9,13,15-16H,4,10-12,14H2.
What are the key properties of N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide?
N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]-N-formylcyclohepta-1,6-dien-4-yne-1-carboxamide is sourced from PubChem (CID 142971907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).