N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide

C16H18N4O2S2 — CID 10292145

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1nnc(S(=O)c2ccccc2)s1
InChIInChI=1S/C16H18N4O2S2/c21-14(17-13-10-20-8-6-11(13)7-9-20)15-18-19-16(23-15)24(22)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,17,21)
InChIKeyFKTNGRJRKGVFAC-UHFFFAOYSA-N
MW362.48 g/mol
LogP1.53
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 10292145) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID10292145
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1nnc(S(=O)c2ccccc2)s1
InChIInChI=1S/C16H18N4O2S2/c21-14(17-13-10-20-8-6-11(13)7-9-20)15-18-19-16(23-15)24(22)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,17,21)
InChIKeyFKTNGRJRKGVFAC-UHFFFAOYSA-N
XLogP1.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide (CID 10292145) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide is O=C(NC1CN2CCC1CC2)c1nnc(S(=O)c2ccccc2)s1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FKTNGRJRKGVFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c21-14(17-13-10-20-8-6-11(13)7-9-20)15-18-19-16(23-15)24(22)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,17,21).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(benzenesulfinyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 10292145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).