N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide

C20H19N3OS2 — CID 10068424

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2nc(Sc3ccccc3)sc2c1
InChIInChI=1S/C20H19N3OS2/c24-19(22-17-11-13-7-9-15(17)21-13)12-6-8-16-18(10-12)26-20(23-16)25-14-4-2-1-3-5-14/h1-6,8,10,13,15,17,21H,7,9,11H2,(H,22,24)/t13-,15+,17-/m1/s1
InChIKeyRESQGCVRNGWDAE-UKPHBRMFSA-N
MW381.53 g/mol
LogP4.07
Rot. Bonds4

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide (PubChem CID 10068424) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide
PubChem CID10068424
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2nc(Sc3ccccc3)sc2c1
InChIInChI=1S/C20H19N3OS2/c24-19(22-17-11-13-7-9-15(17)21-13)12-6-8-16-18(10-12)26-20(23-16)25-14-4-2-1-3-5-14/h1-6,8,10,13,15,17,21H,7,9,11H2,(H,22,24)/t13-,15+,17-/m1/s1
InChIKeyRESQGCVRNGWDAE-UKPHBRMFSA-N
XLogP4.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2,1-benzothiazole-5-carboxamide
CID 91359908
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide
CID 90872241
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-phenylsulfanylthiophene-2-carboxamide
CID 18535408
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethenyl-1-benzothiophene-6-carboxamide
CID 10266720
N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-[(6-chloro-2-pyridinyl)sulfanyl]benzamide
CID 91532839
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(3-carbamoylphenyl)sulfanylthiophene-2-carboxamide
CID 18535072
3-amino-N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxybenzamide
CID 59059436
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-2H-indazole-5-carboxamide
CID 10084500
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-chloronaphthalene-2-carboxamide
CID 23598729
2,2,2-trifluoroethyl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzothiophene-2-carboxylate
CID 91544391
4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
CID 154272755
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide (CID 10068424) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2nc(Sc3ccccc3)sc2c1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is RESQGCVRNGWDAE-UKPHBRMFSA-N. The full InChI is InChI=1S/C20H19N3OS2/c24-19(22-17-11-13-7-9-15(17)21-13)12-6-8-16-18(10-12)26-20(23-16)25-14-4-2-1-3-5-14/h1-6,8,10,13,15,17,21H,7,9,11H2,(H,22,24)/t13-,15+,17-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 381.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-phenylsulfanyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 10068424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).