(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

C49H43N7O3S3 — CID 143998415

IUPAC(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCC.CSc1cncc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)c1.O=C1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C24H18N4OS2.C23H19N3O2S.C2H6/c1-30-19-13-16(14-25-15-19)20-5-4-12-26-23(20)29-18-10-8-17(9-11-18)27-24-28-21-6-2-3-7-22(21)31-24;27-17-10-7-15(14-17)19-4-3-13-24-22(19)28-18-11-8-16(9-12-18)25-23-26-20-5-1-2-6-21(20)29-23;1-2/h2-15H,1H3,(H,27,28);1-6,8-9,11-13,15H,7,10,14H2,(H,25,26);1-2H3/t;15-;/m.1./s1
InChIKeyKPXVXNGXSIGUQL-YCPRTECDSA-N
MW874.13 g/mol
LogP14.10
Rot. Bonds11

About (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 143998415) has the molecular formula C49H43N7O3S3 and a molecular weight of 874.13 g/mol. Its IUPAC name is (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID143998415
Molecular FormulaC49H43N7O3S3
Molecular Weight874.13 g/mol
Exact Mass873.26
IUPAC Name(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCC.CSc1cncc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)c1.O=C1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C24H18N4OS2.C23H19N3O2S.C2H6/c1-30-19-13-16(14-25-15-19)20-5-4-12-26-23(20)29-18-10-8-17(9-11-18)27-24-28-21-6-2-3-7-22(21)31-24;27-17-10-7-15(14-17)19-4-3-13-24-22(19)28-18-11-8-16(9-12-18)25-23-26-20-5-1-2-6-21(20)29-23;1-2/h2-15H,1H3,(H,27,28);1-6,8-9,11-13,15H,7,10,14H2,(H,25,26);1-2H3/t;15-;/m.1./s1
InChIKeyKPXVXNGXSIGUQL-YCPRTECDSA-N
XLogP14.10
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.13
LogP ≤ 514.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine 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-[[3-[(3R)-oxolan-3-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 46216223
(4R)-4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
CID 59326786
(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
N-(4-(3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yloxy)phenyl)benzo[d]thiazol-2-amine
CID 59326961
4-(2-(4-(Benzo[d]thiazol-2-ylamino)phenoxy)pyridin-3-yl)cyclohexanone
CID 59326966
N-[4-[(6'-Methyl[3,3'-bipyridin]-2-yl)oxy]phenyl]-2-benzothiazolamine
CID 59326972
N-[4-[(3'-Methoxy[3,4'-bipyridin]-2-yl)oxy]phenyl]-2-benzothiazolamine
CID 59326997
1-[4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59327049
(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one
CID 59327064
N-[4-[[3-[(3S)-oxolan-3-yl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 59327228
N-[4-[(4'-Methoxy[3,3'-bipyridin]-2-yl)oxy]phenyl]-2-benzothiazolamine
CID 59327238

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 143998415) is (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is CC.CSc1cncc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)c1.O=C1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is KPXVXNGXSIGUQL-YCPRTECDSA-N. The full InChI is InChI=1S/C24H18N4OS2.C23H19N3O2S.C2H6/c1-30-19-13-16(14-25-15-19)20-5-4-12-26-23(20)29-18-10-8-17(9-11-18)27-24-28-21-6-2-3-7-22(21)31-24;27-17-10-7-15(14-17)19-4-3-13-24-22(19)28-18-11-8-16(9-12-18)25-23-26-20-5-1-2-6-21(20)29-23;1-2/h2-15H,1H3,(H,27,28);1-6,8-9,11-13,15H,7,10,14H2,(H,25,26);1-2H3/t;15-;/m.1./s1.
What are the key properties of (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 874.13 g/mol, XLogP of 14.10, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one;ethane;N-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 143998415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).