N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide

C27H38N4O3S — CID 167016826

About N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide

N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide (PubChem CID 167016826) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide
• PubChem CID: 167016826
• Molecular Formula: C27H38N4O3S
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.27
• IUPAC Name: N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide
• SMILES: C=CC(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(CC)cc2s1)NC(=O)CCC)C1CCCCC1
• InChI: InChI=1S/C27H38N4O3S/c1-4-10-25(33)29-21(16-26-30-20-14-13-18(5-2)15-23(20)35-26)27(34)31-22(17-28-24(32)6-3)19-11-8-7-9-12-19/h6,13-15,19,21-22H,3-5,7-12,16-17H2,1-2H3,(H,28,32)(H,29,33)(H,31,34)/t21-,22+/m0/s1
• InChIKey: ACCVAZXTNOVAEN-FCHUYYIVSA-N
• XLogP: 4.05
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide (CID 167016826) is N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide is C=CC(=O)NC[C@@H](NC(=O)[C@H](Cc1nc2ccc(CC)cc2s1)NC(=O)CCC)C1CCCCC1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide?

The InChIKey is ACCVAZXTNOVAEN-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-4-10-25(33)29-21(16-26-30-20-14-13-18(5-2)15-23(20)35-26)27(34)31-22(17-28-24(32)6-3)19-11-8-7-9-12-19/h6,13-15,19,21-22H,3-5,7-12,16-17H2,1-2H3,(H,28,32)(H,29,33)(H,31,34)/t21-,22+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide?

N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide has a molecular weight of 498.69 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 167016826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).