butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate

C31H38N4O5S — CID 175375128

About butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate

butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate (PubChem CID 175375128) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
• PubChem CID: 175375128
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
• SMILES: CCCCOC(=O)N(c1ccc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3)sc2c1)C(C)OCCOCCO
• InChI: InChI=1S/C31H38N4O5S/c1-5-6-16-40-31(37)35(22(2)39-19-18-38-17-15-36)26-12-13-27-28(20-26)41-30(33-27)24-9-7-23(8-10-24)25-11-14-29(32-21-25)34(3)4/h7-14,20-22,36H,5-6,15-19H2,1-4H3
• InChIKey: DLTZJKNPDISZCH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate?

The IUPAC name of butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate (CID 175375128) is butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate.

What is the SMILES notation for butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate?

The canonical SMILES for butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate is CCCCOC(=O)N(c1ccc2nc(-c3ccc(-c4ccc(N(C)C)nc4)cc3)sc2c1)C(C)OCCOCCO.

What is the InChIKey of butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate?

The InChIKey is DLTZJKNPDISZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-5-6-16-40-31(37)35(22(2)39-19-18-38-17-15-36)26-12-13-27-28(20-26)41-30(33-27)24-9-7-23(8-10-24)25-11-14-29(32-21-25)34(3)4/h7-14,20-22,36H,5-6,15-19H2,1-4H3.

What are the key properties of butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate?

butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate has a molecular weight of 578.74 g/mol, XLogP of 6.21, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]-N-[1-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 175375128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).