(1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide

C16H18N2OS — CID 167928427

IUPAC(1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESO=C(Nc1cccc2ccsc12)N1C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H18N2OS/c19-16(18-10-12-4-1-2-7-14(12)18)17-13-6-3-5-11-8-9-20-15(11)13/h3,5-6,8-9,12,14H,1-2,4,7,10H2,(H,17,19)/t12-,14-/m0/s1
InChIKeyNVJCREIGUSFCDD-JSGCOSHPSA-N
MW286.40 g/mol
LogP4.31
Rot. Bonds1

About (1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide

(1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 167928427) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide
PubChem CID167928427
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESO=C(Nc1cccc2ccsc12)N1C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H18N2OS/c19-16(18-10-12-4-1-2-7-14(12)18)17-13-6-3-5-11-8-9-20-15(11)13/h3,5-6,8-9,12,14H,1-2,4,7,10H2,(H,17,19)/t12-,14-/m0/s1
InChIKeyNVJCREIGUSFCDD-JSGCOSHPSA-N
XLogP4.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide
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CID 125174117
(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 92968900
(2R)-N-naphthalen-1-yl-2-pyridin-4-ylpiperidine-1-carboxamide
CID 929734
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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of (1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide (CID 167928427) is (1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for (1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for (1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide is O=C(Nc1cccc2ccsc12)N1C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is NVJCREIGUSFCDD-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-16(18-10-12-4-1-2-7-14(12)18)17-13-6-3-5-11-8-9-20-15(11)13/h3,5-6,8-9,12,14H,1-2,4,7,10H2,(H,17,19)/t12-,14-/m0/s1.
What are the key properties of (1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide?
(1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 167928427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).