N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide

C25H23F2N3O3S2 — CID 146346272

IUPACN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc2ccccc2cc1OCCN1CCOCC1
InChIInChI=1S/C25H23F2N3O3S2/c26-24(27)34-18-5-6-20-22(15-18)35-25(28-20)29-23(31)19-13-16-3-1-2-4-17(16)14-21(19)33-12-9-30-7-10-32-11-8-30/h1-6,13-15,24H,7-12H2,(H,28,29,31)
InChIKeyAQABKSNBKPGZIH-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.73
Rot. Bonds8

About N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide

N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide (PubChem CID 146346272) has the molecular formula C25H23F2N3O3S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide
PubChem CID146346272
Molecular FormulaC25H23F2N3O3S2
Molecular Weight515.61 g/mol
Exact Mass515.11
IUPAC NameN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc2ccccc2cc1OCCN1CCOCC1
InChIInChI=1S/C25H23F2N3O3S2/c26-24(27)34-18-5-6-20-22(15-18)35-25(28-20)29-23(31)19-13-16-3-1-2-4-17(16)14-21(19)33-12-9-30-7-10-32-11-8-30/h1-6,13-15,24H,7-12H2,(H,28,29,31)
InChIKeyAQABKSNBKPGZIH-UHFFFAOYSA-N
XLogP5.73
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide?
The IUPAC name of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide (CID 146346272) is N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide.
What is the SMILES notation for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide?
The canonical SMILES for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide is O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc2ccccc2cc1OCCN1CCOCC1.
What is the InChIKey of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide?
The InChIKey is AQABKSNBKPGZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3S2/c26-24(27)34-18-5-6-20-22(15-18)35-25(28-20)29-23(31)19-13-16-3-1-2-4-17(16)14-21(19)33-12-9-30-7-10-32-11-8-30/h1-6,13-15,24H,7-12H2,(H,28,29,31).
What are the key properties of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide?
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide is sourced from PubChem (CID 146346272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).