4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide

C21H15FN6O5S — CID 91016825

IUPAC4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc(NC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c(F)c2)ccn1
InChIInChI=1S/C21H15FN6O5S/c22-14-9-13(33-10-11-5-6-24-17(7-11)19(23)29)2-4-15(14)25-20(30)27-21-26-16-3-1-12(28(31)32)8-18(16)34-21/h1-9H,10H2,(H2,23,29)(H2,25,26,27,30)
InChIKeyIUKJWUPGMMMEQP-UHFFFAOYSA-N
MW482.45 g/mol
LogP4.06
Rot. Bonds7

About 4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide

4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide (PubChem CID 91016825) has the molecular formula C21H15FN6O5S and a molecular weight of 482.45 g/mol. Its IUPAC name is 4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
PubChem CID91016825
Molecular FormulaC21H15FN6O5S
Molecular Weight482.45 g/mol
Exact Mass482.08
IUPAC Name4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc(NC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c(F)c2)ccn1
InChIInChI=1S/C21H15FN6O5S/c22-14-9-13(33-10-11-5-6-24-17(7-11)19(23)29)2-4-15(14)25-20(30)27-21-26-16-3-1-12(28(31)32)8-18(16)34-21/h1-9H,10H2,(H2,23,29)(H2,25,26,27,30)
InChIKeyIUKJWUPGMMMEQP-UHFFFAOYSA-N
XLogP4.06
TPSA162.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
CID 91236442
1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955308
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081
2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41211935
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide (CID 91016825) is 4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide is NC(=O)c1cc(COc2ccc(NC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c(F)c2)ccn1.
What is the InChIKey of 4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide?
The InChIKey is IUKJWUPGMMMEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O5S/c22-14-9-13(33-10-11-5-6-24-17(7-11)19(23)29)2-4-15(14)25-20(30)27-21-26-16-3-1-12(28(31)32)8-18(16)34-21/h1-9H,10H2,(H2,23,29)(H2,25,26,27,30).
What are the key properties of 4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide?
4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide has a molecular weight of 482.45 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91016825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).