(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide

C20H20ClN3O2S — CID 162174660

IUPAC(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)NCc1ccccn1
InChIInChI=1S/C20H20ClN3O2S/c1-2-16(25)9-13(20(26)23-12-15-5-3-4-8-22-15)10-19-24-17-7-6-14(21)11-18(17)27-19/h3-8,11,13H,2,9-10,12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyZOFQGJAWDSEGHY-ZDUSSCGKSA-N
MW401.92 g/mol
LogP4.19
Rot. Bonds8

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide (PubChem CID 162174660) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide
PubChem CID162174660
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)NCc1ccccn1
InChIInChI=1S/C20H20ClN3O2S/c1-2-16(25)9-13(20(26)23-12-15-5-3-4-8-22-15)10-19-24-17-7-6-14(21)11-18(17)27-19/h3-8,11,13H,2,9-10,12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyZOFQGJAWDSEGHY-ZDUSSCGKSA-N
XLogP4.19
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 153472956
2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(2R)-6-[(dimethylamino)methyl]-5-oxo-1-phenylhept-6-en-2-yl]-4-oxopentanamide
CID 158254096
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-1-cyclohexyl-5-oxo-8-piperidin-1-yloct-6-en-2-yl]-4-oxohexanamide
CID 161487875
2-(4-chloro-2-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 67968189
(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
CID 142442573
(2S)-2-(3-chlorophenoxy)-N-(pyridin-2-ylmethyl)butanamide
CID 29057267
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
2-phenyl-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide
CID 110410528
2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740820
(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 148995529
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide (CID 162174660) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide is CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)NCc1ccccn1.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide?
The InChIKey is ZOFQGJAWDSEGHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-2-16(25)9-13(20(26)23-12-15-5-3-4-8-22-15)10-19-24-17-7-6-14(21)11-18(17)27-19/h3-8,11,13H,2,9-10,12H2,1H3,(H,23,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide?
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide has a molecular weight of 401.92 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)hexanamide is sourced from PubChem (CID 162174660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).