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

C23H31N5O2S — CID 111133799

IUPACN-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCC(=O)N1CCc2sccc2C1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H31N5O2S/c1-24-23(25-10-7-22(29)28-11-8-21-18(17-28)9-16-31-21)27-14-12-26(13-15-27)19-5-3-4-6-20(19)30-2/h3-6,9,16H,7-8,10-15,17H2,1-2H3,(H,24,25)
InChIKeyDWZRISKVUFSOCC-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.43
Rot. Bonds5

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

N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111133799) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111133799
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC NameN-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCC(=O)N1CCc2sccc2C1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H31N5O2S/c1-24-23(25-10-7-22(29)28-11-8-21-18(17-28)9-16-31-21)27-14-12-26(13-15-27)19-5-3-4-6-20(19)30-2/h3-6,9,16H,7-8,10-15,17H2,1-2H3,(H,24,25)
InChIKeyDWZRISKVUFSOCC-UHFFFAOYSA-N
XLogP2.43
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111133525
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111960649
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]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974871
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373489
4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide
CID 111133741
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111606423
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxobutanamide
CID 56518355
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225374
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
4-(2-methoxyphenyl)-N'-methyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983705
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362673

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-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111133799) is N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCCC(=O)N1CCc2sccc2C1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is DWZRISKVUFSOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-24-23(25-10-7-22(29)28-11-8-21-18(17-28)9-16-31-21)27-14-12-26(13-15-27)19-5-3-4-6-20(19)30-2/h3-6,9,16H,7-8,10-15,17H2,1-2H3,(H,24,25).
What are the key properties of N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 441.60 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111133799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).