5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide

C16H17IN2OS — CID 78949879

IUPAC5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1cccc(CN2CCCC2)c1)c1csc(I)c1
InChIInChI=1S/C16H17IN2OS/c17-15-9-13(11-21-15)16(20)18-14-5-3-4-12(8-14)10-19-6-1-2-7-19/h3-5,8-9,11H,1-2,6-7,10H2,(H,18,20)
InChIKeyWPIADDNRAIQOIZ-UHFFFAOYSA-N
MW412.30 g/mol
LogP4.20
Rot. Bonds4

About 5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide

5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide (PubChem CID 78949879) has the molecular formula C16H17IN2OS and a molecular weight of 412.30 g/mol. Its IUPAC name is 5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide
PubChem CID78949879
Molecular FormulaC16H17IN2OS
Molecular Weight412.30 g/mol
Exact Mass412.01
IUPAC Name5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1cccc(CN2CCCC2)c1)c1csc(I)c1
InChIInChI=1S/C16H17IN2OS/c17-15-9-13(11-21-15)16(20)18-14-5-3-4-12(8-14)10-19-6-1-2-7-19/h3-5,8-9,11H,1-2,6-7,10H2,(H,18,20)
InChIKeyWPIADDNRAIQOIZ-UHFFFAOYSA-N
XLogP4.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
3-[3-[(5-iodothiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 115339180
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide
CID 78949828
N-[3-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55851171
N-[3-(pyrrolidin-1-ylmethyl)phenyl]quinoxaline-6-carboxamide
CID 131906528
N-[3-(ethylaminomethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119438516
N-[4-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]pyridine-2-carboxamide
CID 71893305
5-iodo-N-(4-pyrrolidin-1-ylphenyl)thiophene-3-carboxamide
CID 78948690
4-cyano-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide;formic acid
CID 154912066

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide (CID 78949879) is 5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide is O=C(Nc1cccc(CN2CCCC2)c1)c1csc(I)c1.
What is the InChIKey of 5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide?
The InChIKey is WPIADDNRAIQOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2OS/c17-15-9-13(11-21-15)16(20)18-14-5-3-4-12(8-14)10-19-6-1-2-7-19/h3-5,8-9,11H,1-2,6-7,10H2,(H,18,20).
What are the key properties of 5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide?
5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide has a molecular weight of 412.30 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 78949879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).