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

C27H27F2N3O3S2 — CID 146346218

IUPACN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc2ccccc2cc1OCCCCN1CCOCC1
InChIInChI=1S/C27H27F2N3O3S2/c28-26(29)36-20-7-8-22-24(17-20)37-27(30-22)31-25(33)21-15-18-5-1-2-6-19(18)16-23(21)35-12-4-3-9-32-10-13-34-14-11-32/h1-2,5-8,15-17,26H,3-4,9-14H2,(H,30,31,33)
InChIKeyUSSAHUDLFOXIAP-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.51
Rot. Bonds10

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

N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide (PubChem CID 146346218) has the molecular formula C27H27F2N3O3S2 and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
PubChem CID146346218
Molecular FormulaC27H27F2N3O3S2
Molecular Weight543.66 g/mol
Exact Mass543.15
IUPAC NameN-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc2ccccc2cc1OCCCCN1CCOCC1
InChIInChI=1S/C27H27F2N3O3S2/c28-26(29)36-20-7-8-22-24(17-20)37-27(30-22)31-25(33)21-15-18-5-1-2-6-19(18)16-23(21)35-12-4-3-9-32-10-13-34-14-11-32/h1-2,5-8,15-17,26H,3-4,9-14H2,(H,30,31,33)
InChIKeyUSSAHUDLFOXIAP-UHFFFAOYSA-N
XLogP6.51
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?
The IUPAC name of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide (CID 146346218) is N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide.
What is the SMILES notation for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?
The canonical SMILES for N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide is O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1cc2ccccc2cc1OCCCCN1CCOCC1.
What is the InChIKey of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?
The InChIKey is USSAHUDLFOXIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3S2/c28-26(29)36-20-7-8-22-24(17-20)37-27(30-22)31-25(33)21-15-18-5-1-2-6-19(18)16-23(21)35-12-4-3-9-32-10-13-34-14-11-32/h1-2,5-8,15-17,26H,3-4,9-14H2,(H,30,31,33).
What are the key properties of N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?
N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 6.51, 10 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-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide is sourced from PubChem (CID 146346218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).