N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

C46H46N10O4S2 — CID 160916646

IUPACN-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESCOC[C@@H]1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.COC[C@H]1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/2C23H23N5O2S/c2*1-29-15-16-10-13-28(14-16)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,10,13-15H2,1H3,(H,26,27)/t2*16-/m10/s1
InChIKeySRMINQDOMQYJJX-RRHAQCGESA-N
MW867.07 g/mol
LogP10.19
Rot. Bonds14

About N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (PubChem CID 160916646) has the molecular formula C46H46N10O4S2 and a molecular weight of 867.07 g/mol. Its IUPAC name is N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
PubChem CID160916646
Molecular FormulaC46H46N10O4S2
Molecular Weight867.07 g/mol
Exact Mass866.31
IUPAC NameN-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESCOC[C@@H]1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.COC[C@H]1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/2C23H23N5O2S/c2*1-29-15-16-10-13-28(14-16)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,10,13-15H2,1H3,(H,26,27)/t2*16-/m10/s1
InChIKeySRMINQDOMQYJJX-RRHAQCGESA-N
XLogP10.19
TPSA144.80 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.07
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine 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
2-[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]-1,1,1-trifluoropropan-2-ol
CID 46209162
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
6-Methoxy-2-(2-((pyridin-3-yloxy)methyl)piperazin-1-yl)benzo[d]thiazole hydrochloride
CID 66797146
6-methoxy-2-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-1,3-benzothiazole;hydrochloride
CID 66797847
N-[4-[(3'-Methoxy[3,4'-bipyridin]-2-yl)oxy]phenyl]-2-benzothiazolamine
CID 59326997
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (CID 160916646) is N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is COC[C@@H]1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.COC[C@H]1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The InChIKey is SRMINQDOMQYJJX-RRHAQCGESA-N. The full InChI is InChI=1S/2C23H23N5O2S/c2*1-29-15-16-10-13-28(14-16)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,10,13-15H2,1H3,(H,26,27)/t2*16-/m10/s1.
What are the key properties of N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine has a molecular weight of 867.07 g/mol, XLogP of 10.19, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine;N-[4-[3-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 160916646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).