(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide

C103H119Cl4N13O12S4 — CID 157361605

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide (PubChem CID 157361605) has the molecular formula C103H119Cl4N13O12S4 and a molecular weight of 2001.24 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide
• PubChem CID: 157361605
• Molecular Formula: C103H119Cl4N13O12S4
• Molecular Weight: 2001.24 g/mol
• Exact Mass: 1997.67
• IUPAC Name: (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide
• SMILES: C=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCCC1.C=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCCC1.C=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCCC1.C=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)C1CCCC1
• InChI: InChI=1S/C27H32ClN3O3S.C26H30ClN3O3S.C25H29ClN4O3S.C25H28ClN3O3S/c1-3-6-21(32)13-19(14-26-30-23-10-9-20(28)15-25(23)35-26)27(34)31-22(18-7-4-5-8-18)11-12-24(33)17(2)16-29;1-3-20(31)12-18(13-25-29-22-9-8-19(27)14-24(22)34-25)26(33)30-21(17-6-4-5-7-17)10-11-23(32)16(2)15-28;1-15(14-27)21(31)10-9-19(16-5-3-4-6-16)30-25(33)17(11-23(32)28-2)12-24-29-20-8-7-18(26)13-22(20)34-24;1-15(14-27)22(31)10-9-20(17-5-3-4-6-17)29-25(32)18(11-16(2)30)12-24-28-21-8-7-19(26)13-23(21)33-24/h9-10,15,18-19,22H,2-8,11-14H2,1H3,(H,31,34);8-9,14,17-18,21H,2-7,10-13H2,1H3,(H,30,33);7-8,13,16-17,19H,1,3-6,9-12H2,2H3,(H,28,32)(H,30,33);7-8,13,17-18,20H,1,3-6,9-12H2,2H3,(H,29,32)/t19-,22+;18-,21+;17-,19+;18-,20+/m0000/s1
• InChIKey: BIRXMTKDXZIDQT-NEUMLGPSSA-N
• XLogP: 21.09
• TPSA: 411.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 47
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2001.24
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide?

The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide (CID 157361605) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide.

What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide?

The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide is C=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(Cl)cc2s1)C1CCCC1.C=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(Cl)cc2s1)C1CCCC1.C=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(Cl)cc2s1)C1CCCC1.C=C(C#N)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(Cl)cc2s1)C1CCCC1.

What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide?

The InChIKey is BIRXMTKDXZIDQT-NEUMLGPSSA-N. The full InChI is InChI=1S/C27H32ClN3O3S.C26H30ClN3O3S.C25H29ClN4O3S.C25H28ClN3O3S/c1-3-6-21(32)13-19(14-26-30-23-10-9-20(28)15-25(23)35-26)27(34)31-22(18-7-4-5-8-18)11-12-24(33)17(2)16-29;1-3-20(31)12-18(13-25-29-22-9-8-19(27)14-24(22)34-25)26(33)30-21(17-6-4-5-7-17)10-11-23(32)16(2)15-28;1-15(14-27)21(31)10-9-19(16-5-3-4-6-16)30-25(33)17(11-23(32)28-2)12-24-29-20-8-7-18(26)13-22(20)34-24;1-15(14-27)22(31)10-9-20(17-5-3-4-6-17)29-25(32)18(11-16(2)30)12-24-28-21-8-7-19(26)13-23(21)33-24/h9-10,15,18-19,22H,2-8,11-14H2,1H3,(H,31,34);8-9,14,17-18,21H,2-7,10-13H2,1H3,(H,30,33);7-8,13,16-17,19H,1,3-6,9-12H2,2H3,(H,28,32)(H,30,33);7-8,13,17-18,20H,1,3-6,9-12H2,2H3,(H,29,32)/t19-,22+;18-,21+;17-,19+;18-,20+/m0000/s1.

What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide?

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide has a molecular weight of 2001.24 g/mol, XLogP of 21.09, 47 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-N'-methylbutanediamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxoheptanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxohexanamide;(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(1R)-5-cyano-1-cyclopentyl-4-oxohex-5-enyl]-4-oxopentanamide is sourced from PubChem (CID 157361605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).