1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone

C25H24N4O2S — CID 59326836

IUPAC1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C25H24N4O2S/c1-17(30)29-15-5-6-18(16-29)21-7-4-14-26-24(21)31-20-12-10-19(11-13-20)27-25-28-22-8-2-3-9-23(22)32-25/h2-4,7-14,18H,5-6,15-16H2,1H3,(H,27,28)/t18-/m1/s1
InChIKeyLFECZISJRXSOHN-GOSISDBHSA-N
MW444.56 g/mol
LogP5.95
Rot. Bonds5

About 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone

1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 59326836) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
PubChem CID59326836
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C25H24N4O2S/c1-17(30)29-15-5-6-18(16-29)21-7-4-14-26-24(21)31-20-12-10-19(11-13-20)27-25-28-22-8-2-3-9-23(22)32-25/h2-4,7-14,18H,5-6,15-16H2,1H3,(H,27,28)/t18-/m1/s1
InChIKeyLFECZISJRXSOHN-GOSISDBHSA-N
XLogP5.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

n-(4-{[6-(4-Benzylpiperazin-1-yl)pyrimidin-4-yl]oxy}-1,3-benzothiazol-2-yl)acetamide
CID 11754004
N-{4-[(6-{4-[(1S)-1-phenylethyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide
CID 16748582
1-{5-[2-(Morpholin-4-Yl)ethoxy]-6-(Pyridin-3-Yl)[1,3]thiazolo[5,4-B]pyridin-2-Yl}-3-Prop-2-En-1-Ylurea
CID 59352802
[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-{4-[(6-{4-[(1S)-1-phenylpropyl]piperazin-1-yl}pyrimidin-4-yl)oxy]-1,3-benzothiazol-2-yl}acetamide
CID 16748583
N-[4-({6-[4-(2-phenylpropan-2-yl)piperazin-1-yl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
CID 16748693
1-Ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 71655668
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (CID 59326836) is 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is LFECZISJRXSOHN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17(30)29-15-5-6-18(16-29)21-7-4-14-26-24(21)31-20-12-10-19(11-13-20)27-25-28-22-8-2-3-9-23(22)32-25/h2-4,7-14,18H,5-6,15-16H2,1H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 444.56 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59326836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).