N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

C21H17BrFN3O3S — CID 60523191

IUPACN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(Br)cc1F)C1=CC=CN2CCS(=O)(=O)N=C12
InChIInChI=1S/C21H17BrFN3O3S/c22-15-8-9-16(18(23)13-15)19(14-5-2-1-3-6-14)24-21(27)17-7-4-10-26-11-12-30(28,29)25-20(17)26/h1-10,13,19H,11-12H2,(H,24,27)
InChIKeyAIQQVBUFFBYANP-UHFFFAOYSA-N
MW490.35 g/mol
LogP3.29
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (PubChem CID 60523191) has the molecular formula C21H17BrFN3O3S and a molecular weight of 490.35 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
PubChem CID60523191
Molecular FormulaC21H17BrFN3O3S
Molecular Weight490.35 g/mol
Exact Mass489.02
IUPAC NameN-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(Br)cc1F)C1=CC=CN2CCS(=O)(=O)N=C12
InChIInChI=1S/C21H17BrFN3O3S/c22-15-8-9-16(18(23)13-15)19(14-5-2-1-3-6-14)24-21(27)17-7-4-10-26-11-12-30(28,29)25-20(17)26/h1-10,13,19H,11-12H2,(H,24,27)
InChIKeyAIQQVBUFFBYANP-UHFFFAOYSA-N
XLogP3.29
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzamidophenyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 55679576
2-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]acetic acid
CID 119171374
N-[(R)-(4-bromo-2-fluorophenyl)-phenylmethyl]-6-methylpyridine-3-carboxamide
CID 52688316
3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)amino]-2-methylpropanoic acid
CID 119237007
[4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carbonyl)piperazin-1-yl]-phenylmethanone
CID 55383405
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]furan-2-carboxamide
CID 55857773
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 55555175
2,2-dioxo-N-[2-(pyrimidin-2-ylamino)ethyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 51081159
N-[(S)-(4-chlorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 40810687
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119738549
methyl 6-[[(4-bromo-2-fluorophenyl)-phenylmethyl]carbamoyl]pyridine-3-carboxylate
CID 55991772
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55856735

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (CID 60523191) is N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is O=C(NC(c1ccccc1)c1ccc(Br)cc1F)C1=CC=CN2CCS(=O)(=O)N=C12.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The InChIKey is AIQQVBUFFBYANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O3S/c22-15-8-9-16(18(23)13-15)19(14-5-2-1-3-6-14)24-21(27)17-7-4-10-26-11-12-30(28,29)25-20(17)26/h1-10,13,19H,11-12H2,(H,24,27).
What are the key properties of N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide has a molecular weight of 490.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is sourced from PubChem (CID 60523191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).