N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide

C18H19N3O2S — CID 176557940

IUPACN-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCN(C)CC#CC(=O)N1CC(NC(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C18H19N3O2S/c1-20(2)9-5-8-17(22)21-11-14(12-21)19-18(23)16-10-13-6-3-4-7-15(13)24-16/h3-4,6-7,10,14H,9,11-12H2,1-2H3,(H,19,23)
InChIKeyMBXDQSIJUVQRIM-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.41
Rot. Bonds3

About N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide

N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 176557940) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID176557940
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCN(C)CC#CC(=O)N1CC(NC(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C18H19N3O2S/c1-20(2)9-5-8-17(22)21-11-14(12-21)19-18(23)16-10-13-6-3-4-7-15(13)24-16/h3-4,6-7,10,14H,9,11-12H2,1-2H3,(H,19,23)
InChIKeyMBXDQSIJUVQRIM-UHFFFAOYSA-N
XLogP1.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 106995225
N-(3,5,5-trimethylcyclohex-2-en-1-yl)-1-benzothiophene-2-carboxamide
CID 101152289
2-(1-benzothiophene-2-carbonylamino)pentanediamide
CID 143993335
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-(2-amino-1-cyclopentylethyl)-1-benzothiophene-2-carboxamide
CID 106737595
N-[(3R,4S)-4-ethoxyoxolan-3-yl]-1-benzothiophene-2-carboxamide
CID 133121701
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
N-(1-cyanobutyl)-1-benzothiophene-2-carboxamide
CID 61407019
1-(1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 78804876
N-[4-(cyclopropylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 51300035
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide (CID 176557940) is N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide is CN(C)CC#CC(=O)N1CC(NC(=O)c2cc3ccccc3s2)C1.
What is the InChIKey of N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is MBXDQSIJUVQRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-20(2)9-5-8-17(22)21-11-14(12-21)19-18(23)16-10-13-6-3-4-7-15(13)24-16/h3-4,6-7,10,14H,9,11-12H2,1-2H3,(H,19,23).
What are the key properties of N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide?
N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)but-2-ynoyl]azetidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 176557940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).