bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide

bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide (PubChem CID 158815388) has the molecular formula C104H116Cl5N11O10S5 and a molecular weight of 2017.74 g/mol. Its IUPAC name is bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name	bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide
PubChem CID	158815388
Molecular Formula	C104H116Cl5N11O10S5
Molecular Weight	2017.74 g/mol
Exact Mass	2013.60
IUPAC Name	bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide
SMILES	CCC(=O)C[C@H](CNC(=O)C1CCCCC1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)CC1CCCC1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccc1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccc1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccn1)Cc1nc2ccc(Cl)cc2s1
InChI	InChI=1S/2C21H27ClN2O2S.2C21H21ClN2O2S.C20H20ClN3O2S/c1-2-17(25)9-15(13-23-20(26)10-14-5-3-4-6-14)11-21-24-18-8-7-16(22)12-19(18)27-21;31-2-17(25)10-14(13-23-21(26)15-6-4-3-5-7-15)11-20-24-18-9-8-16(22)12-19(18)27-20;1-2-15(25)9-13(12-23-20(26)17-5-3-4-8-22-17)10-19-24-16-7-6-14(21)11-18(16)27-19/h7-8,12,14-15H,2-6,9-11,13H2,1H3,(H,23,26);8-9,12,14-15H,2-7,10-11,13H2,1H3,(H,23,26);23-9,12,14H,2,10-11,13H2,1H3,(H,23,26);3-8,11,13H,2,9-10,12H2,1H3,(H,23,26)/t15-;3*14-;13-/m00000/s1
InChIKey	IVEXMKAIPBLCDR-KONNOQDPSA-N
XLogP	24.47
TPSA	308.19 Å²
H-Bond Donors	5
H-Bond Acceptors	21
Rotatable Bonds	41
Heavy Atoms	135
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.74
LogP ≤ 5	24.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Analyze bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide?

The IUPAC name of bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide (CID 158815388) is bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide.

What is the SMILES notation for bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide?

The canonical SMILES for bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide is CCC(=O)C[C@H](CNC(=O)C1CCCCC1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)CC1CCCC1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccc1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccc1)Cc1nc2ccc(Cl)cc2s1.CCC(=O)C[C@H](CNC(=O)c1ccccn1)Cc1nc2ccc(Cl)cc2s1.

What is the InChIKey of bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide?

The InChIKey is IVEXMKAIPBLCDR-KONNOQDPSA-N. The full InChI is InChI=1S/2C21H27ClN2O2S.2C21H21ClN2O2S.C20H20ClN3O2S/c1-2-17(25)9-15(13-23-20(26)10-14-5-3-4-6-14)11-21-24-18-8-7-16(22)12-19(18)27-21;3*1-2-17(25)10-14(13-23-21(26)15-6-4-3-5-7-15)11-20-24-18-9-8-16(22)12-19(18)27-20;1-2-15(25)9-13(12-23-20(26)17-5-3-4-8-22-17)10-19-24-16-7-6-14(21)11-18(16)27-19/h7-8,12,14-15H,2-6,9-11,13H2,1H3,(H,23,26);8-9,12,14-15H,2-7,10-11,13H2,1H3,(H,23,26);2*3-9,12,14H,2,10-11,13H2,1H3,(H,23,26);3-8,11,13H,2,9-10,12H2,1H3,(H,23,26)/t15-;3*14-;13-/m00000/s1.

What are the key properties of bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide?

Where does this data come from?

All data for bis(N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]benzamide);N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]cyclohexanecarboxamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]-2-cyclopentylacetamide;N-[(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-4-oxohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 158815388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).