5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide

C19H21ClN2OS — CID 137425832

IUPAC5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)c1cc2cc(Cl)ccc2s1)C1C2CCN(CC2)C12CC2
InChIInChI=1S/C19H21ClN2OS/c1-21(17-12-4-8-22(9-5-12)19(17)6-7-19)18(23)16-11-13-10-14(20)2-3-15(13)24-16/h2-3,10-12,17H,4-9H2,1H3
InChIKeySQWDUIXFZWBKQH-UHFFFAOYSA-N
MW360.91 g/mol
LogP4.25
Rot. Bonds2

About 5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide

5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide (PubChem CID 137425832) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide
PubChem CID137425832
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)c1cc2cc(Cl)ccc2s1)C1C2CCN(CC2)C12CC2
InChIInChI=1S/C19H21ClN2OS/c1-21(17-12-4-8-22(9-5-12)19(17)6-7-19)18(23)16-11-13-10-14(20)2-3-15(13)24-16/h2-3,10-12,17H,4-9H2,1H3
InChIKeySQWDUIXFZWBKQH-UHFFFAOYSA-N
XLogP4.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 140510054
N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 102638117
6-chloro-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-1-benzothiophene-2-carboxamide
CID 139541468
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 121413582
6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 69142050
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 134701529
N,N-dimethyl-5-(methylamino)-1-benzothiophene-2-carboxamide
CID 145325649
2-(5-chloro-1-benzothiophen-2-yl)acetyl chloride
CID 119092270
5-amino-N-(cyclobutylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 62860747
N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide
CID 90792385
N-ethyl-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-6-carboxamide
CID 163711340
1-(6,7-dimethyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
CID 157101919

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide (CID 137425832) is 5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide is CN(C(=O)c1cc2cc(Cl)ccc2s1)C1C2CCN(CC2)C12CC2.
What is the InChIKey of 5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide?
The InChIKey is SQWDUIXFZWBKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-21(17-12-4-8-22(9-5-12)19(17)6-7-19)18(23)16-11-13-10-14(20)2-3-15(13)24-16/h2-3,10-12,17H,4-9H2,1H3.
What are the key properties of 5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide?
5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide has a molecular weight of 360.91 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 137425832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).