(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide

C30H42ClN5O3S — CID 148687759

About (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 148687759) has the molecular formula C30H42ClN5O3S and a molecular weight of 588.22 g/mol. Its IUPAC name is (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide
• PubChem CID: 148687759
• Molecular Formula: C30H42ClN5O3S
• Molecular Weight: 588.22 g/mol
• Exact Mass: 587.27
• IUPAC Name: (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide
• SMILES: CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C30H42ClN5O3S/c1-2-27(37)33-24(19-29-34-23-14-13-22(31)18-26(23)40-29)30(39)35-25(21-10-5-3-6-11-21)20-32-28(38)12-9-17-36-15-7-4-8-16-36/h9,12-14,18,21,24-25H,2-8,10-11,15-17,19-20H2,1H3,(H,32,38)(H,33,37)(H,35,39)/b12-9+/t24-,25+/m0/s1
• InChIKey: NSVQJVITZYIIOL-CPBUKKLUSA-N
• XLogP: 4.61
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.22
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide?

The IUPAC name of (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide (CID 148687759) is (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide?

The canonical SMILES for (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCCCC1)C1CCCCC1.

What is the InChIKey of (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide?

The InChIKey is NSVQJVITZYIIOL-CPBUKKLUSA-N. The full InChI is InChI=1S/C30H42ClN5O3S/c1-2-27(37)33-24(19-29-34-23-14-13-22(31)18-26(23)40-29)30(39)35-25(21-10-5-3-6-11-21)20-32-28(38)12-9-17-36-15-7-4-8-16-36/h9,12-14,18,21,24-25H,2-8,10-11,15-17,19-20H2,1H3,(H,32,38)(H,33,37)(H,35,39)/b12-9+/t24-,25+/m0/s1.

What are the key properties of (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide?

(E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 588.22 g/mol, XLogP of 4.61, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclohexylethyl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 148687759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).