tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid

C25H39N3O6S — CID 175156621

IUPACtert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid
SMILESCOc1cc2sc(CN(C(=O)O)C(C)(C)C)nc2cc1OCCCN(C)CCOC1CCCCO1
InChIInChI=1S/C25H39N3O6S/c1-25(2,3)28(24(29)30)17-22-26-18-15-20(19(31-5)16-21(18)35-22)32-13-8-10-27(4)11-14-34-23-9-6-7-12-33-23/h15-16,23H,6-14,17H2,1-5H3,(H,29,30)
InChIKeyFBAVVEWRUWXJDS-UHFFFAOYSA-N
MW509.67 g/mol
LogP4.83
Rot. Bonds12

About tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid

tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid (PubChem CID 175156621) has the molecular formula C25H39N3O6S and a molecular weight of 509.67 g/mol. Its IUPAC name is tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid
PubChem CID175156621
Molecular FormulaC25H39N3O6S
Molecular Weight509.67 g/mol
Exact Mass509.26
IUPAC Nametert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid
SMILESCOc1cc2sc(CN(C(=O)O)C(C)(C)C)nc2cc1OCCCN(C)CCOC1CCCCO1
InChIInChI=1S/C25H39N3O6S/c1-25(2,3)28(24(29)30)17-22-26-18-15-20(19(31-5)16-21(18)35-22)32-13-8-10-27(4)11-14-34-23-9-6-7-12-33-23/h15-16,23H,6-14,17H2,1-5H3,(H,29,30)
InChIKeyFBAVVEWRUWXJDS-UHFFFAOYSA-N
XLogP4.83
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid (CID 175156621) is tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid is COc1cc2sc(CN(C(=O)O)C(C)(C)C)nc2cc1OCCCN(C)CCOC1CCCCO1.
What is the InChIKey of tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid?
The InChIKey is FBAVVEWRUWXJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6S/c1-25(2,3)28(24(29)30)17-22-26-18-15-20(19(31-5)16-21(18)35-22)32-13-8-10-27(4)11-14-34-23-9-6-7-12-33-23/h15-16,23H,6-14,17H2,1-5H3,(H,29,30).
What are the key properties of tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid?
tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid has a molecular weight of 509.67 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[6-methoxy-5-[3-[methyl-[2-(oxan-2-yloxy)ethyl]amino]propoxy]-1,3-benzothiazol-2-yl]methyl]carbamic acid is sourced from PubChem (CID 175156621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).