N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide

C32H49N5O3S — CID 135350740

About N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide

N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide (PubChem CID 135350740) has the molecular formula C32H49N5O3S and a molecular weight of 583.84 g/mol. Its IUPAC name is N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide
• PubChem CID: 135350740
• Molecular Formula: C32H49N5O3S
• Molecular Weight: 583.84 g/mol
• Exact Mass: 583.36
• IUPAC Name: N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide
• SMILES: C=C(CN(CC)CC)C(=O)NCC(NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1
• InChI: InChI=1S/C32H49N5O3S/c1-7-29(38)34-26(18-30-35-25-16-15-24(21(4)5)17-28(25)41-30)32(40)36-27(23-13-11-10-12-14-23)19-33-31(39)22(6)20-37(8-2)9-3/h15-17,21,23,26-27H,6-14,18-20H2,1-5H3,(H,33,39)(H,34,38)(H,36,40)
• InChIKey: GMGZJOXEGRXYRY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.84
LogP ≤ 5	4.94
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 N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide?

The IUPAC name of N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide (CID 135350740) is N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide.

What is the SMILES notation for N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide?

The canonical SMILES for N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide is C=C(CN(CC)CC)C(=O)NCC(NC(=O)C(Cc1nc2ccc(C(C)C)cc2s1)NC(=O)CC)C1CCCCC1.

What is the InChIKey of N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide?

The InChIKey is GMGZJOXEGRXYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O3S/c1-7-29(38)34-26(18-30-35-25-16-15-24(21(4)5)17-28(25)41-30)32(40)36-27(23-13-11-10-12-14-23)19-33-31(39)22(6)20-37(8-2)9-3/h15-17,21,23,26-27H,6-14,18-20H2,1-5H3,(H,33,39)(H,34,38)(H,36,40).

What are the key properties of N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide?

N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide has a molecular weight of 583.84 g/mol, XLogP of 4.94, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-(diethylaminomethyl)prop-2-enamide is sourced from PubChem (CID 135350740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).