N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide

C26H25F2N3O3S — CID 29071925

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C26H25F2N3O3S/c1-33-22-14-18-6-3-2-5-17(18)13-20(22)25(32)31(8-4-7-30-9-11-34-12-10-30)26-29-24-21(28)15-19(27)16-23(24)35-26/h2-3,5-6,13-16H,4,7-12H2,1H3
InChIKeyNRXZKOQIGLNOHE-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.11
Rot. Bonds7

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide (PubChem CID 29071925) has the molecular formula C26H25F2N3O3S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
PubChem CID29071925
Molecular FormulaC26H25F2N3O3S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C26H25F2N3O3S/c1-33-22-14-18-6-3-2-5-17(18)13-20(22)25(32)31(8-4-7-30-9-11-34-12-10-30)26-29-24-21(28)15-19(27)16-23(24)35-26/h2-3,5-6,13-16H,4,7-12H2,1H3
InChIKeyNRXZKOQIGLNOHE-UHFFFAOYSA-N
XLogP5.11
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide (CID 29071925) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide?
The InChIKey is NRXZKOQIGLNOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3S/c1-33-22-14-18-6-3-2-5-17(18)13-20(22)25(32)31(8-4-7-30-9-11-34-12-10-30)26-29-24-21(28)15-19(27)16-23(24)35-26/h2-3,5-6,13-16H,4,7-12H2,1H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide has a molecular weight of 497.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide is sourced from PubChem (CID 29071925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).