6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide

C27H26N4O3S2 — CID 150291976

IUPAC6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc3scnc3c2s1)c1ccc2cc(OCCCCN3CCOCC3)ccc2c1
InChIInChI=1S/C27H26N4O3S2/c32-26(30-27-29-22-7-8-23-24(25(22)36-27)28-17-35-23)20-4-3-19-16-21(6-5-18(19)15-20)34-12-2-1-9-31-10-13-33-14-11-31/h3-8,15-17H,1-2,9-14H2,(H,29,30,32)
InChIKeyGHTXNEWYMODTQA-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.80
Rot. Bonds8

About 6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide

6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide (PubChem CID 150291976) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide
PubChem CID150291976
Molecular FormulaC27H26N4O3S2
Molecular Weight518.66 g/mol
Exact Mass518.14
IUPAC Name6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc3scnc3c2s1)c1ccc2cc(OCCCCN3CCOCC3)ccc2c1
InChIInChI=1S/C27H26N4O3S2/c32-26(30-27-29-22-7-8-23-24(25(22)36-27)28-17-35-23)20-4-3-19-16-21(6-5-18(19)15-20)34-12-2-1-9-31-10-13-33-14-11-31/h3-8,15-17H,1-2,9-14H2,(H,29,30,32)
InChIKeyGHTXNEWYMODTQA-UHFFFAOYSA-N
XLogP5.80
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.80
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 6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide?
The IUPAC name of 6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide (CID 150291976) is 6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide.
What is the SMILES notation for 6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide?
The canonical SMILES for 6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide is O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2cc(OCCCCN3CCOCC3)ccc2c1.
What is the InChIKey of 6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide?
The InChIKey is GHTXNEWYMODTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c32-26(30-27-29-22-7-8-23-24(25(22)36-27)28-17-35-23)20-4-3-19-16-21(6-5-18(19)15-20)34-12-2-1-9-31-10-13-33-14-11-31/h3-8,15-17H,1-2,9-14H2,(H,29,30,32).
What are the key properties of 6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide?
6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-morpholin-4-ylbutoxy)-N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 150291976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).