2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

C18H22N2O2S — CID 111123159

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)CN2CC[C@H](O)C2)c2cccs2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-4-6-14(7-5-13)18(16-3-2-10-23-16)19-17(22)12-20-9-8-15(21)11-20/h2-7,10,15,18,21H,8-9,11-12H2,1H3,(H,19,22)/t15-,18?/m0/s1
InChIKeyWKJHBNAFCPWXMQ-BUSXIPJBSA-N
MW330.45 g/mol
LogP2.33
Rot. Bonds5

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 111123159) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID111123159
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)CN2CC[C@H](O)C2)c2cccs2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-4-6-14(7-5-13)18(16-3-2-10-23-16)19-17(22)12-20-9-8-15(21)11-20/h2-7,10,15,18,21H,8-9,11-12H2,1H3,(H,19,22)/t15-,18?/m0/s1
InChIKeyWKJHBNAFCPWXMQ-BUSXIPJBSA-N
XLogP2.33
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18088811
3-(4-hydroxypiperidin-1-yl)-N-[phenyl(thiophen-2-yl)methyl]propanamide
CID 110882838
methyl 1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidine-4-carboxylate
CID 8754741
methyl 1-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754723
1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidine-4-carboxamide
CID 8557507
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 120775231
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46571477
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46429206
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46560982
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18775060
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30627443
(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120903

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (CID 111123159) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is Cc1ccc(C(NC(=O)CN2CC[C@H](O)C2)c2cccs2)cc1.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is WKJHBNAFCPWXMQ-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-4-6-14(7-5-13)18(16-3-2-10-23-16)19-17(22)12-20-9-8-15(21)11-20/h2-7,10,15,18,21H,8-9,11-12H2,1H3,(H,19,22)/t15-,18?/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 330.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 111123159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).