N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide

C16H17N3OS2 — CID 22573745

IUPACN-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide
SMILESO=C(NC1CC2CC1CN2)c1ccc(Sc2nccs2)cc1
InChIInChI=1S/C16H17N3OS2/c20-15(19-14-8-12-7-11(14)9-18-12)10-1-3-13(4-2-10)22-16-17-5-6-21-16/h1-6,11-12,14,18H,7-9H2,(H,19,20)
InChIKeyASLPIKUVQYPGTN-UHFFFAOYSA-N
MW331.47 g/mol
LogP2.77
Rot. Bonds4

About N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide

N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide (PubChem CID 22573745) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide
PubChem CID22573745
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC NameN-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide
SMILESO=C(NC1CC2CC1CN2)c1ccc(Sc2nccs2)cc1
InChIInChI=1S/C16H17N3OS2/c20-15(19-14-8-12-7-11(14)9-18-12)10-1-3-13(4-2-10)22-16-17-5-6-21-16/h1-6,11-12,14,18H,7-9H2,(H,19,20)
InChIKeyASLPIKUVQYPGTN-UHFFFAOYSA-N
XLogP2.77
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 93499229
4-(4-acetylphenoxy)-N-(2-azabicyclo[2.2.1]heptan-5-yl)benzamide
CID 22573485
N-(2-azabicyclo[2.2.1]heptan-5-yl)-1H-indazole-6-carboxamide
CID 10192822
N-[(1S,4R,5S)-2-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,5-a]pyridine-6-carboxamide
CID 98077637
N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(2-fluorophenoxy)benzamide
CID 22573318
N-[(1R,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]imidazo[1,5-a]pyridine-6-carboxamide
CID 93499231
N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-[(5-chloro-3-pyridinyl)oxy]benzamide
CID 22573509
N-[(1S,4R,5R)-2-azabicyclo[2.2.1]heptan-5-yl]-1-benzofuran-6-carboxamide
CID 98077658
N-[(1R,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]-1-benzofuran-6-carboxamide
CID 129449962
N-(2-azabicyclo[2.2.1]heptan-5-yl)-3-bromoindolizine-7-carboxamide
CID 22565606
2-azabicyclo[2.2.1]heptan-5-ylcarbamic acid
CID 77430826
N-(2-azabicyclo[2.2.1]heptan-5-yl)-2-cyanoimidazo[1,2-a]pyridine-6-carboxamide
CID 22566051

Frequently Asked Questions

What is the IUPAC name of N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide?
The IUPAC name of N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide (CID 22573745) is N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide.
What is the SMILES notation for N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide?
The canonical SMILES for N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide is O=C(NC1CC2CC1CN2)c1ccc(Sc2nccs2)cc1.
What is the InChIKey of N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide?
The InChIKey is ASLPIKUVQYPGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c20-15(19-14-8-12-7-11(14)9-18-12)10-1-3-13(4-2-10)22-16-17-5-6-21-16/h1-6,11-12,14,18H,7-9H2,(H,19,20).
What are the key properties of N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide?
N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide has a molecular weight of 331.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azabicyclo[2.2.1]heptan-5-yl)-4-(1,3-thiazol-2-ylsulfanyl)benzamide is sourced from PubChem (CID 22573745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).