1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

C24H28FN3O3S — CID 3242030

IUPAC1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O3S/c1-31-13-2-10-26-23(29)18-7-11-27(12-8-18)24(30)21-15-22-20(9-14-32-22)28(21)16-17-3-5-19(25)6-4-17/h3-6,9,14-15,18H,2,7-8,10-13,16H2,1H3,(H,26,29)
InChIKeyGOTMOSURCUXNAS-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.90
Rot. Bonds8

About 1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 3242030) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID3242030
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O3S/c1-31-13-2-10-26-23(29)18-7-11-27(12-8-18)24(30)21-15-22-20(9-14-32-22)28(21)16-17-3-5-19(25)6-4-17/h3-6,9,14-15,18H,2,7-8,10-13,16H2,1H3,(H,26,29)
InChIKeyGOTMOSURCUXNAS-UHFFFAOYSA-N
XLogP3.90
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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 4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexane-1-carboxylate
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-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraene-4-carbaldehyde
CID 25243739
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
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
4-(2-(Ethyl(m-tolyl)amino)-2-oxoethyl)-N-(trans-4-((2-hydroxyethyl)carbamoyl)cyclohexyl)-4Hthieno[3,2-b]pyrrole-5-carboxamide (35)
CID 124155019
Sodium 6-(trans-4-(1-(2-(ethyl(3-ethylphenyl)amino)-2-oxoethyl)-1H-indole-2carboxamido)cyclohexane-1-carboxamido)hexane-1-sulfonate (45)
CID 124155022
4-(2-(Ethyl(m-tolyl)amino)-2-oxoethyl)-N-(trans-4-((6-hydroxyhexyl)carbamoyl)cyclohexyl)4H-thieno[3,2-b]pyrrole-5-carboxamide (39)
CID 124155024

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 3242030) is 1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is GOTMOSURCUXNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-31-13-2-10-26-23(29)18-7-11-27(12-8-18)24(30)21-15-22-20(9-14-32-22)28(21)16-17-3-5-19(25)6-4-17/h3-6,9,14-15,18H,2,7-8,10-13,16H2,1H3,(H,26,29).
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 3242030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).