N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide

C19H16FN3O5S2 — CID 16944521

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2)sc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16FN3O5S2/c1-11-17(18(24)21-9-12-2-7-15-16(8-12)28-10-27-15)29-19(22-11)23-30(25,26)14-5-3-13(20)4-6-14/h2-8H,9-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyMHELDHNNJYMWPG-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.05
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 16944521) has the molecular formula C19H16FN3O5S2 and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID16944521
Molecular FormulaC19H16FN3O5S2
Molecular Weight449.49 g/mol
Exact Mass449.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2)sc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16FN3O5S2/c1-11-17(18(24)21-9-12-2-7-15-16(8-12)28-10-27-15)29-19(22-11)23-30(25,26)14-5-3-13(20)4-6-14/h2-8H,9-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyMHELDHNNJYMWPG-UHFFFAOYSA-N
XLogP3.05
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897737
2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazole-5-carboxamide
CID 16944617
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide
CID 53200035
2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
CID 16944507
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 3311691
N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-2-methylquinoline-3-carboxamide
CID 4732120
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide
CID 30141807
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944961
N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16802460
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33394339
N-(4-bromo-3-methylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944585

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide (CID 16944521) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(NS(=O)(=O)c2ccc(F)cc2)sc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MHELDHNNJYMWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5S2/c1-11-17(18(24)21-9-12-2-7-15-16(8-12)28-10-27-15)29-19(22-11)23-30(25,26)14-5-3-13(20)4-6-14/h2-8H,9-10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16944521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).