(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one

C23H19N3O2S — CID 59327064

IUPAC(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one
SMILESO=C1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C23H19N3O2S/c27-17-10-7-15(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/h1-6,8-9,11-13,15H,7,10,14H2,(H,25,26)/t15-/m1/s1
InChIKeyBTRKUPPYXBYVGG-OAHLLOKOSA-N
MW401.49 g/mol
LogP6.06
Rot. Bonds5

About (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one

(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one (PubChem CID 59327064) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one
PubChem CID59327064
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one
SMILESO=C1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C23H19N3O2S/c27-17-10-7-15(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/h1-6,8-9,11-13,15H,7,10,14H2,(H,25,26)/t15-/m1/s1
InChIKeyBTRKUPPYXBYVGG-OAHLLOKOSA-N
XLogP6.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10251893, Cpd 6
CID 46926811
N-(6-methoxybenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 16032473
N-(6-methoxybenzo[d]thiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 16032494
N-(6-methoxybenzo[d]thiazol-2-yl)-2-(4-(pyridin-4-yl)phenyl)acetamide
CID 46927440
N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 57584929
US10251893, Cpd 62
CID 58447774
N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine
CID 58548590
N-(6-(5-ethoxypyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 89034365
N-(6-methoxybenzo[d]thiazol-2-yl)-4-nicotinoylbenzamide
CID 117940931
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(pyridine-2-carbonyl)benzamide
CID 117941010
N-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,3-benzothiazol-2-amine
CID 135156800
6-[(2-amino-4-pyridinyl)methoxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 135157043

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one?
The IUPAC name of (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one (CID 59327064) is (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one.
What is the SMILES notation for (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one?
The canonical SMILES for (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one is 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?
The InChIKey is BTRKUPPYXBYVGG-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H19N3O2S/c27-17-10-7-15(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/h1-6,8-9,11-13,15H,7,10,14H2,(H,25,26)/t15-/m1/s1.
What are the key properties of (3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one?
(3R)-3-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclopentan-1-one has a molecular weight of 401.49 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 59327064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).