3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide

C16H23N3OS — CID 63801457

IUPAC3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
SMILESCC(C)N1CCC(CNC(=O)c2sccc2C#CCN)C1
InChIInChI=1S/C16H23N3OS/c1-12(2)19-8-5-13(11-19)10-18-16(20)15-14(4-3-7-17)6-9-21-15/h6,9,12-13H,5,7-8,10-11,17H2,1-2H3,(H,18,20)
InChIKeyMZJUUGXMAJGTDV-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.52
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide

3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 63801457) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
PubChem CID63801457
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
SMILESCC(C)N1CCC(CNC(=O)c2sccc2C#CCN)C1
InChIInChI=1S/C16H23N3OS/c1-12(2)19-8-5-13(11-19)10-18-16(20)15-14(4-3-7-17)6-9-21-15/h6,9,12-13H,5,7-8,10-11,17H2,1-2H3,(H,18,20)
InChIKeyMZJUUGXMAJGTDV-UHFFFAOYSA-N
XLogP1.52
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
CID 80586271
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfinylpropyl)thiophene-2-carboxamide
CID 113484459
3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 55238418
3-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 63801608
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 55238972
3-(3-aminoprop-1-ynyl)-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 115408372
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63897685
N-(2-amino-2-oxoethyl)-3-(3-aminoprop-1-ynyl)thiophene-2-carboxamide
CID 63800896
3-(3-aminoprop-1-ynyl)-N-hexan-3-ylthiophene-2-carboxamide
CID 63800405
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylpropan-2-yl)thiophene-2-carboxamide
CID 114112039
3-(3-aminoprop-1-ynyl)-N-[3-(cyclopropylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 79395534

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide (CID 63801457) is 3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide is CC(C)N1CCC(CNC(=O)c2sccc2C#CCN)C1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is MZJUUGXMAJGTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12(2)19-8-5-13(11-19)10-18-16(20)15-14(4-3-7-17)6-9-21-15/h6,9,12-13H,5,7-8,10-11,17H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 305.45 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 63801457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).