methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C28H35N5O5S — CID 175140093

About methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175140093) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175140093
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cccc(CC(C)C)c3s2)c1=O
• InChI: InChI=1S/C28H35N5O5S/c1-18(2)16-19-10-8-12-20-25(19)39-23(29-20)17-33-15-9-13-22(27(33)36)30-26(35)21(31-28(37)38-5)11-6-7-14-24(34)32(3)4/h7-10,12-15,18,21H,6,11,16-17H2,1-5H3,(H,30,35)(H,31,37)/b14-7+
• InChIKey: JGBWVEUMWPULAH-VGOFMYFVSA-N
• XLogP: 3.79
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 175140093) is methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cccc(CC(C)C)c3s2)c1=O.

What is the InChIKey of methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is JGBWVEUMWPULAH-VGOFMYFVSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-18(2)16-19-10-8-12-20-25(19)39-23(29-20)17-33-15-9-13-22(27(33)36)30-26(35)21(31-28(37)38-5)11-6-7-14-24(34)32(3)4/h7-10,12-15,18,21H,6,11,16-17H2,1-5H3,(H,30,35)(H,31,37)/b14-7+.

What are the key properties of methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 553.69 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175140093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).