1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone

C46H42N10O4S2 — CID 158834591

IUPAC1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.CC(=O)N1CC[C@H](c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/2C23H21N5O2S/c2*1-15(29)28-13-10-16(14-28)21-22(25-12-11-24-21)30-18-8-6-17(7-9-18)26-23-27-19-4-2-3-5-20(19)31-23/h2*2-9,11-12,16H,10,13-14H2,1H3,(H,26,27)/t2*16-/m10/s1
InChIKeyIXLXKEOOVSSJQQ-RRHAQCGESA-N
MW863.04 g/mol
LogP9.92
Rot. Bonds10

About 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 158834591) has the molecular formula C46H42N10O4S2 and a molecular weight of 863.04 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID158834591
Molecular FormulaC46H42N10O4S2
Molecular Weight863.04 g/mol
Exact Mass862.28
IUPAC Name1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.CC(=O)N1CC[C@H](c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/2C23H21N5O2S/c2*1-15(29)28-13-10-16(14-28)21-22(25-12-11-24-21)30-18-8-6-17(7-9-18)26-23-27-19-4-2-3-5-20(19)31-23/h2*2-9,11-12,16H,10,13-14H2,1H3,(H,26,27)/t2*16-/m10/s1
InChIKeyIXLXKEOOVSSJQQ-RRHAQCGESA-N
XLogP9.92
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.04
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]methanol
CID 46209386
N-(4-(3-morpholinopyridin-2-yloxy)phenyl)benzo[d]thiazol-2-amine
CID 59327176
N-[4-(3-morpholin-4-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine
CID 46209045
2-[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol
CID 46209046
1-[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]ethanol
CID 59351288
N-[4-[3-[4-(methoxymethyl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 59351376
(S)-1-(3-(2-(4-(benzo[d]thiazol-2-ylamino)phenoxy)pyridin-3-yl)piperidin-1-yl)ethanone
CID 59326836
1-(4-(2-(4-(Benzo[d]thiazol-2-ylamino)phenoxy)pyridin-3-yl)piperidin-1-yl)ethanone
CID 59326881
1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59327049
(1s)-1-(1-{3-[4-(1,3-Benzothiazol-2-Ylamino)phenoxy]pyrazin-2-Yl}piperidin-4-Yl)ethanol
CID 70679303
1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 71452431
1-[4-[3-[4-(1,3-Benzothiazol-2-ylamino)cyclohexyl]oxypyrazin-2-yl]piperidin-1-yl]ethanone
CID 58548549

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone (CID 158834591) is 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@@H](c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.CC(=O)N1CC[C@H](c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is IXLXKEOOVSSJQQ-RRHAQCGESA-N. The full InChI is InChI=1S/2C23H21N5O2S/c2*1-15(29)28-13-10-16(14-28)21-22(25-12-11-24-21)30-18-8-6-17(7-9-18)26-23-27-19-4-2-3-5-20(19)31-23/h2*2-9,11-12,16H,10,13-14H2,1H3,(H,26,27)/t2*16-/m10/s1.
What are the key properties of 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 863.04 g/mol, XLogP of 9.92, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone;1-[(3R)-3-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158834591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).