5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide

C21H28N4OS — CID 45216025

IUPAC5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCN1CCN(c2ccc(CN3CCCC3c3ccc(C(N)=O)s3)cc2)CC1
InChIInChI=1S/C21H28N4OS/c1-23-11-13-24(14-12-23)17-6-4-16(5-7-17)15-25-10-2-3-18(25)19-8-9-20(27-19)21(22)26/h4-9,18H,2-3,10-15H2,1H3,(H2,22,26)
InChIKeyGGXATKZRYDYOSQ-UHFFFAOYSA-N
MW384.55 g/mol
LogP2.94
Rot. Bonds5

About 5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide

5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide (PubChem CID 45216025) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
PubChem CID45216025
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
SMILESCN1CCN(c2ccc(CN3CCCC3c3ccc(C(N)=O)s3)cc2)CC1
InChIInChI=1S/C21H28N4OS/c1-23-11-13-24(14-12-23)17-6-4-16(5-7-17)15-25-10-2-3-18(25)19-8-9-20(27-19)21(22)26/h4-9,18H,2-3,10-15H2,1H3,(H2,22,26)
InChIKeyGGXATKZRYDYOSQ-UHFFFAOYSA-N
XLogP2.94
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 31042700
5-[1-[4-(pyrrol-1-ylmethyl)benzoyl]pyrrolidin-2-yl]thiophene-2-carboxamide
CID 45205026
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310
5-[1-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
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5-[(2S)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]thiophene-2-carboxamide
CID 31162447
1-[4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 146419412
5-[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]-N-(1-methyltriazol-4-yl)thiophene-2-carboxamide
CID 31125676
5-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 45192185
5-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-N-(1-methyltriazol-4-yl)thiophene-2-carboxamide
CID 31125678
1-[4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]phenyl]imidazole
CID 86953433
4-[[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]benzamide
CID 17455487
1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-4-ol
CID 154724497

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide (CID 45216025) is 5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide is CN1CCN(c2ccc(CN3CCCC3c3ccc(C(N)=O)s3)cc2)CC1.
What is the InChIKey of 5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
The InChIKey is GGXATKZRYDYOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-23-11-13-24(14-12-23)17-6-4-16(5-7-17)15-25-10-2-3-18(25)19-8-9-20(27-19)21(22)26/h4-9,18H,2-3,10-15H2,1H3,(H2,22,26).
What are the key properties of 5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide?
5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 45216025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).