4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C22H19N5O4S — CID 10433842

IUPAC4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3nc4ccc(OC)cc4s3)cc2)ccn1
InChIInChI=1S/C22H19N5O4S/c1-23-20(28)18-11-16(9-10-24-18)31-14-5-3-13(4-6-14)25-21(29)27-22-26-17-8-7-15(30-2)12-19(17)32-22/h3-12H,1-2H3,(H,23,28)(H2,25,26,27,29)
InChIKeyHBAUQPPKUSRWAE-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.50
Rot. Bonds6

About 4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 10433842) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID10433842
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3nc4ccc(OC)cc4s3)cc2)ccn1
InChIInChI=1S/C22H19N5O4S/c1-23-20(28)18-11-16(9-10-24-18)31-14-5-3-13(4-6-14)25-21(29)27-22-26-17-8-7-15(30-2)12-19(17)32-22/h3-12H,1-2H3,(H,23,28)(H2,25,26,27,29)
InChIKeyHBAUQPPKUSRWAE-UHFFFAOYSA-N
XLogP4.50
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-4-[[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 175678406
4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 127046492
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
4-[4-(2H-benzotriazol-5-ylcarbamoylamino)phenoxy]-N-methylpyridine-2-carboxamide
CID 10318982
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35279656
N-methyl-4-[[2-(4-methylanilino)-1,3-benzothiazol-5-yl]oxy]pyridine-2-carboxamide
CID 22040960
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[[2-[(2-acetamidocyclohexyl)amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 87421368
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
N-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 56931255
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 10433842) is 4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3nc4ccc(OC)cc4s3)cc2)ccn1.
What is the InChIKey of 4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is HBAUQPPKUSRWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-23-20(28)18-11-16(9-10-24-18)31-14-5-3-13(4-6-14)25-21(29)27-22-26-17-8-7-15(30-2)12-19(17)32-22/h3-12H,1-2H3,(H,23,28)(H2,25,26,27,29).
What are the key properties of 4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 10433842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).