(6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen

C44H44N12O4S2 — CID 143998278

IUPAC(6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen
SMILESC[C@@H]1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1.C[C@H]1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1.[H][H].[H][H]
InChIInChI=1S/2C22H20N6O2S.2H2/c2*1-14-12-28(13-19(29)25-14)20-21(24-11-10-23-20)30-16-8-6-15(7-9-16)26-22-27-17-4-2-3-5-18(17)31-22;;/h2*2-11,14H,12-13H2,1H3,(H,25,29)(H,26,27);2*1H/t2*14-;;/m10../s1
InChIKeyFDIWRTVDZWJYQN-XUZVGNKESA-N
MW869.05 g/mol
LogP8.39
Rot. Bonds10

About (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen

(6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen (PubChem CID 143998278) has the molecular formula C44H44N12O4S2 and a molecular weight of 869.05 g/mol. Its IUPAC name is (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen.

Molecular Properties

Compound Name(6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen
PubChem CID143998278
Molecular FormulaC44H44N12O4S2
Molecular Weight869.05 g/mol
Exact Mass868.30
IUPAC Name(6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen
SMILESC[C@@H]1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1.C[C@H]1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1.[H][H].[H][H]
InChIInChI=1S/2C22H20N6O2S.2H2/c2*1-14-12-28(13-19(29)25-14)20-21(24-11-10-23-20)30-16-8-6-15(7-9-16)26-22-27-17-4-2-3-5-18(17)31-22;;/h2*2-11,14H,12-13H2,1H3,(H,25,29)(H,26,27);2*1H/t2*14-;;/m10../s1
InChIKeyFDIWRTVDZWJYQN-XUZVGNKESA-N
XLogP8.39
TPSA184.54 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.05
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen 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
(1s)-1-(1-{3-[4-(1,3-Benzothiazol-2-Ylamino)phenoxy]pyrazin-2-Yl}piperidin-4-Yl)ethanol
CID 70679303
1-[4-[2-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone
CID 59326780
N-(4-(3-(4-methoxypiperidin-1-yl)pyridin-2-yloxy)phenyl)benzo[d]thiazol-2-amine
CID 59326791
5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134612222
1-[4-Fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 59291719
2-(Dimethylamino)-1-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 59291808

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen?
The IUPAC name of (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen (CID 143998278) is (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen.
What is the SMILES notation for (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen?
The canonical SMILES for (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen is C[C@@H]1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1.C[C@H]1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1.[H][H].[H][H].
What is the InChIKey of (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen?
The InChIKey is FDIWRTVDZWJYQN-XUZVGNKESA-N. The full InChI is InChI=1S/2C22H20N6O2S.2H2/c2*1-14-12-28(13-19(29)25-14)20-21(24-11-10-23-20)30-16-8-6-15(7-9-16)26-22-27-17-4-2-3-5-18(17)31-22;;/h2*2-11,14H,12-13H2,1H3,(H,25,29)(H,26,27);2*1H/t2*14-;;/m10../s1.
What are the key properties of (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen?
(6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen has a molecular weight of 869.05 g/mol, XLogP of 8.39, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;(6R)-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one;molecular hydrogen is sourced from PubChem (CID 143998278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).