4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide

C23H30N3OS+ — CID 7437560

IUPAC4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCC1CC[NH+](CCCNC(=O)c2cc3sccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3OS/c1-18-8-13-25(14-9-18)12-5-11-24-23(27)21-16-22-20(10-15-28-22)26(21)17-19-6-3-2-4-7-19/h2-4,6-7,10,15-16,18H,5,8-9,11-14,17H2,1H3,(H,24,27)/p+1
InChIKeyDICHVJSSWOMONE-UHFFFAOYSA-O
MW396.58 g/mol
LogP3.19
Rot. Bonds7

About 4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide

4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 7437560) has the molecular formula C23H30N3OS+ and a molecular weight of 396.58 g/mol. Its IUPAC name is 4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID7437560
Molecular FormulaC23H30N3OS+
Molecular Weight396.58 g/mol
Exact Mass396.21
IUPAC Name4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCC1CC[NH+](CCCNC(=O)c2cc3sccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3OS/c1-18-8-13-25(14-9-18)12-5-11-24-23(27)21-16-22-20(10-15-28-22)26(21)17-19-6-3-2-4-7-19/h2-4,6-7,10,15-16,18H,5,8-9,11-14,17H2,1H3,(H,24,27)/p+1
InChIKeyDICHVJSSWOMONE-UHFFFAOYSA-O
XLogP3.19
TPSA38.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-((3-Aminophenyl)methyl)-4,6-dihydro-4-methyl-2-(methylsulfinyl)-5H-thieno(2',3':4,5)pyrrolo(2,3-d)pyridazin-5-one
CID 44246499
6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno(2',3':4,5)pyrrolo(2,3-d)pyridazin-5-one
CID 654376
Methyl-cis-4-(4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (9)
CID 124155051
10-[(2-Fluorophenyl)methyl]-7-methyl-4-propan-2-yl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243733
10-[(2-Fluorophenyl)methyl]-7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243740
4,7-Dimethyl-10-pentyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243765
3-[(2-Fluorophenyl)methyl]-5-methyl-4-thieno[3,4]pyrrolo[1,3-d]pyrimidinone
CID 25243788
N-[2-(diethylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2052939
N-(3-(methoxymethyl)phenyl)-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 51049245
6-(trans-4-(4-(2-(Ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxamido)hexanoic acid (41)
CID 124155006
Sodium 6-(trans-4-(4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxamido)hexane-1-sulfonate (43)
CID 124155008
trans-Methyl 4-(4-(2-(ethyl(3-ethylphenyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamido)cyclohexanecarboxylate
CID 124155015

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 7437560) is 4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide is CC1CC[NH+](CCCNC(=O)c2cc3sccc3n2Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is DICHVJSSWOMONE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3OS/c1-18-8-13-25(14-9-18)12-5-11-24-23(27)21-16-22-20(10-15-28-22)26(21)17-19-6-3-2-4-7-19/h2-4,6-7,10,15-16,18H,5,8-9,11-14,17H2,1H3,(H,24,27)/p+1.
What are the key properties of 4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 7437560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).