trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C19H21N3O2S — CID 94416105

IUPACtrans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C(NCCC(=O)N1CCc2sccc2C1)[C@@H]1C[C@H]1c1cccnc1
InChIInChI=1S/C19H21N3O2S/c23-18(22-8-4-17-14(12-22)5-9-25-17)3-7-21-19(24)16-10-15(16)13-2-1-6-20-11-13/h1-2,5-6,9,11,15-16H,3-4,7-8,10,12H2,(H,21,24)/t15-,16+/m0/s1
InChIKeyCABQJFNKZASXPX-JKSUJKDBSA-N
MW355.46 g/mol
LogP2.34
Rot. Bonds5

About trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 94416105) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID94416105
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Nametrans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C(NCCC(=O)N1CCc2sccc2C1)[C@@H]1C[C@H]1c1cccnc1
InChIInChI=1S/C19H21N3O2S/c23-18(22-8-4-17-14(12-22)5-9-25-17)3-7-21-19(24)16-10-15(16)13-2-1-6-20-11-13/h1-2,5-6,9,11,15-16H,3-4,7-8,10,12H2,(H,21,24)/t15-,16+/m0/s1
InChIKeyCABQJFNKZASXPX-JKSUJKDBSA-N
XLogP2.34
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide with MolForge

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Related Compounds

N'-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]pyridine-3-carbohydrazide
CID 55872031
[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 97077110
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 49323600
1-benzyl-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 110953409
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225374
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111901085
cis-(1S,2R)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 98787032
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956180
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852105
N-(3-aminopropyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide;hydrochloride
CID 119407293
N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 120731432

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 94416105) is trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is O=C(NCCC(=O)N1CCc2sccc2C1)[C@@H]1C[C@H]1c1cccnc1.
What is the InChIKey of trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is CABQJFNKZASXPX-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-18(22-8-4-17-14(12-22)5-9-25-17)3-7-21-19(24)16-10-15(16)13-2-1-6-20-11-13/h1-2,5-6,9,11,15-16H,3-4,7-8,10,12H2,(H,21,24)/t15-,16+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 94416105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).