N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide

C24H29N3O2S — CID 102562849

IUPACN-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
SMILESO=C(CC(c1cccs1)n1cccc1)NCc1ccccc1CN1CCCC1CO
InChIInChI=1S/C24H29N3O2S/c28-18-21-9-5-13-27(21)17-20-8-2-1-7-19(20)16-25-24(29)15-22(23-10-6-14-30-23)26-11-3-4-12-26/h1-4,6-8,10-12,14,21-22,28H,5,9,13,15-18H2,(H,25,29)
InChIKeyQZBGWHXOWHIDJF-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.80
Rot. Bonds9

About N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide

N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide (PubChem CID 102562849) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
PubChem CID102562849
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
SMILESO=C(CC(c1cccs1)n1cccc1)NCc1ccccc1CN1CCCC1CO
InChIInChI=1S/C24H29N3O2S/c28-18-21-9-5-13-27(21)17-20-8-2-1-7-19(20)16-25-24(29)15-22(23-10-6-14-30-23)26-11-3-4-12-26/h1-4,6-8,10-12,14,21-22,28H,5,9,13,15-18H2,(H,25,29)
InChIKeyQZBGWHXOWHIDJF-UHFFFAOYSA-N
XLogP3.80
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]thiophene-2-carboxamide
CID 97349470
(3S)-N-benzyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
CID 92708975
(E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide
CID 132970854
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 78942399
2-fluoro-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]benzamide
CID 75501739
[1-[[2-(aminomethyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 61407811
(3R)-N-(2-phenylethyl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
CID 92708926
(3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
CID 129445770
N-(3-phenylpropyl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
CID 46342493
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 110921437
2-(2-chlorophenyl)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 75453143
N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 75453940

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
The IUPAC name of N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide (CID 102562849) is N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide is O=C(CC(c1cccs1)n1cccc1)NCc1ccccc1CN1CCCC1CO.
What is the InChIKey of N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
The InChIKey is QZBGWHXOWHIDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c28-18-21-9-5-13-27(21)17-20-8-2-1-7-19(20)16-25-24(29)15-22(23-10-6-14-30-23)26-11-3-4-12-26/h1-4,6-8,10-12,14,21-22,28H,5,9,13,15-18H2,(H,25,29).
What are the key properties of N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide?
N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide has a molecular weight of 423.58 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 102562849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).