1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C25H22N4O2S — CID 59327049

IUPAC1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H22N4O2S/c1-17(30)29-15-12-18(13-16-29)21-5-4-14-26-24(21)31-20-10-8-19(9-11-20)27-25-28-22-6-2-3-7-23(22)32-25/h2-12,14H,13,15-16H2,1H3,(H,27,28)
InChIKeyAIYKNXNYCJSDIH-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.86
Rot. Bonds5

About 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 59327049) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID59327049
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C25H22N4O2S/c1-17(30)29-15-12-18(13-16-29)21-5-4-14-26-24(21)31-20-10-8-19(9-11-20)27-25-28-22-6-2-3-7-23(22)32-25/h2-12,14H,13,15-16H2,1H3,(H,27,28)
InChIKeyAIYKNXNYCJSDIH-UHFFFAOYSA-N
XLogP5.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)-2-benzothiazolamine
CID 91769
[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol
CID 46209386
US10251893, Cpd 6
CID 46926811
N-(4-(3-morpholinopyridin-2-yloxy)phenyl)benzo[d]thiazol-2-amine
CID 59327176
6-Methoxy-N-(3-pyridinylmethyl)-2-benzothiazolamine
CID 834526
N-benzyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 5018499
N-{4-[2-([1,3]thiazolo[5,4-C]pyridin-2-Yl)phenoxy]phenyl}acetamide
CID 121231474
1-Ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 71655668
6-methoxy-N-(4-(pyridin-4-yl)thiazol-2-yl)benzo[d]thiazol-2-amine
CID 7086347
1-(3,3-Diphenylpropyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
CID 11955187
N-(6-fluorobenzo[d]thiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 16032531
5-Methylsulfanyl-4-{2-[4-(5-trifluoromethyl-pyridin-2-yloxy)-phenylamino]-thiazol-4-yl}-thiophene-2-carboxamidine
CID 18536939

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 59327049) is 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is AIYKNXNYCJSDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17(30)29-15-12-18(13-16-29)21-5-4-14-26-24(21)31-20-10-8-19(9-11-20)27-25-28-22-6-2-3-7-23(22)32-25/h2-12,14H,13,15-16H2,1H3,(H,27,28).
What are the key properties of 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 442.54 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 59327049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).