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

C21H15F2N5O3S — CID 91236442

IUPAC4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc(NC(=O)Nc3nc4c(F)cc(F)cc4s3)cc2)ccn1
InChIInChI=1S/C21H15F2N5O3S/c22-12-8-15(23)18-17(9-12)32-21(27-18)28-20(30)26-13-1-3-14(4-2-13)31-10-11-5-6-25-16(7-11)19(24)29/h1-9H,10H2,(H2,24,29)(H2,26,27,28,30)
InChIKeyOFLXPNXFULKIPX-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.29
Rot. Bonds6

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

4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide (PubChem CID 91236442) has the molecular formula C21H15F2N5O3S and a molecular weight of 455.45 g/mol. Its IUPAC name is 4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
PubChem CID91236442
Molecular FormulaC21H15F2N5O3S
Molecular Weight455.45 g/mol
Exact Mass455.09
IUPAC Name4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc(NC(=O)Nc3nc4c(F)cc(F)cc4s3)cc2)ccn1
InChIInChI=1S/C21H15F2N5O3S/c22-12-8-15(23)18-17(9-12)32-21(27-18)28-20(30)26-13-1-3-14(4-2-13)31-10-11-5-6-25-16(7-11)19(24)29/h1-9H,10H2,(H2,24,29)(H2,26,27,28,30)
InChIKeyOFLXPNXFULKIPX-UHFFFAOYSA-N
XLogP4.29
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide with MolForge

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Related Compounds

4-[[3-fluoro-4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
CID 91016825
4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide
CID 91251699
4-[[4-[[4-chloro-3-(trifluoromethyl)phenoxy]carbamoylamino]-2-fluorophenoxy]methyl]pyridine-2-carboxamide
CID 90815080
4-[[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
CID 91106579
4-[[4-(3-anilino-3-oxopropyl)phenoxy]methyl]pyridine-2-carboxamide
CID 90729320
4-[[2-[4-fluoro-3-(trifluoromethyl)anilino]quinazolin-6-yl]oxymethyl]pyridine-2-carboxamide
CID 91027068
1-(3-chloro-5-cyanophenyl)-3-(4,6-difluoro-1,3-benzothiazol-2-yl)urea
CID 146255071
4-[[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)phenoxy]methyl]pyridine-2-carboxamide
CID 91252221
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide
CID 16911522
N-methyl-4-[[4-[(1-methylindazol-5-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
CID 59987441
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43989031
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848813

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide (CID 91236442) is 4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide is NC(=O)c1cc(COc2ccc(NC(=O)Nc3nc4c(F)cc(F)cc4s3)cc2)ccn1.
What is the InChIKey of 4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide?
The InChIKey is OFLXPNXFULKIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3S/c22-12-8-15(23)18-17(9-12)32-21(27-18)28-20(30)26-13-1-3-14(4-2-13)31-10-11-5-6-25-16(7-11)19(24)29/h1-9H,10H2,(H2,24,29)(H2,26,27,28,30).
What are the key properties of 4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide?
4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide has a molecular weight of 455.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91236442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).