N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

C18H16FN3O3S — CID 47082589

IUPACN-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C18H16FN3O3S/c1-2-9-22(12-14-3-6-16(19)7-4-14)18(23)15-5-8-17-20-26(24,25)11-10-21(17)13-15/h1,3-8,13H,9-12H2
InChIKeyYLWVWYWJJASBFU-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.29
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (PubChem CID 47082589) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
PubChem CID47082589
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC NameN-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C18H16FN3O3S/c1-2-9-22(12-14-3-6-16(19)7-4-14)18(23)15-5-8-17-20-26(24,25)11-10-21(17)13-15/h1,3-8,13H,9-12H2
InChIKeyYLWVWYWJJASBFU-UHFFFAOYSA-N
XLogP1.29
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (CID 47082589) is N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is C#CCN(Cc1ccc(F)cc1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The InChIKey is YLWVWYWJJASBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-2-9-22(12-14-3-6-16(19)7-4-14)18(23)15-5-8-17-20-26(24,25)11-10-21(17)13-15/h1,3-8,13H,9-12H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2,2-dioxo-N-prop-2-ynyl-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 47082589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).