N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide

C19H30N4O2S — CID 111960649

IUPACN-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N\C)NCCC(=O)N2CCc3sccc3C2)CC1
InChIInChI=1S/C19H30N4O2S/c1-3-25-16-5-10-22(11-6-16)19(20-2)21-9-4-18(24)23-12-7-17-15(14-23)8-13-26-17/h8,13,16H,3-7,9-12,14H2,1-2H3,(H,20,21)
InChIKeyCTPAQTGOINDCHB-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.10
Rot. Bonds5

About N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide

N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide (PubChem CID 111960649) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
PubChem CID111960649
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC NameN-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
SMILESCCOC1CCN(/C(=N\C)NCCC(=O)N2CCc3sccc3C2)CC1
InChIInChI=1S/C19H30N4O2S/c1-3-25-16-5-10-22(11-6-16)19(20-2)21-9-4-18(24)23-12-7-17-15(14-23)8-13-26-17/h8,13,16H,3-7,9-12,14H2,1-2H3,(H,20,21)
InChIKeyCTPAQTGOINDCHB-UHFFFAOYSA-N
XLogP2.10
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225374
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133799
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974871
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111606423
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-methylpropanamide
CID 111959325
N-benzyl-3-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 111960875
1-benzyl-3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methylguanidine;hydroiodide
CID 110953409
3-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274636
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915808
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231015
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978100
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161430

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
The IUPAC name of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide (CID 111960649) is N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
The canonical SMILES for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide is CCOC1CCN(/C(=N\C)NCCC(=O)N2CCc3sccc3C2)CC1.
What is the InChIKey of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
The InChIKey is CTPAQTGOINDCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-3-25-16-5-10-22(11-6-16)19(20-2)21-9-4-18(24)23-12-7-17-15(14-23)8-13-26-17/h8,13,16H,3-7,9-12,14H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide?
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide has a molecular weight of 378.54 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111960649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).