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

C25H29N3OS — CID 8869172

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESCc1ccc([C@H](NCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)c2cccs2)cc1
InChIInChI=1S/C25H29N3OS/c1-19-9-11-21(12-10-19)25(23-8-5-15-30-23)26-16-24(29)27-22-13-14-28(18-22)17-20-6-3-2-4-7-20/h2-12,15,22,25-26H,13-14,16-18H2,1H3,(H,27,29)/t22-,25-/m0/s1
InChIKeyMGJRFCQDXNQCCT-DHLKQENFSA-N
MW419.59 g/mol
LogP4.13
Rot. Bonds8

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

N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide (PubChem CID 8869172) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
PubChem CID8869172
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESCc1ccc([C@H](NCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)c2cccs2)cc1
InChIInChI=1S/C25H29N3OS/c1-19-9-11-21(12-10-19)25(23-8-5-15-30-23)26-16-24(29)27-22-13-14-28(18-22)17-20-6-3-2-4-7-20/h2-12,15,22,25-26H,13-14,16-18H2,1H3,(H,27,29)/t22-,25-/m0/s1
InChIKeyMGJRFCQDXNQCCT-DHLKQENFSA-N
XLogP4.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 25495715
N-(1-benzylpiperidin-3-yl)-2-(propan-2-ylamino)acetamide
CID 64590485
N-(1-benzylpiperidin-4-yl)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8756626
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9052357
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 47008045
1-benzyl-N-(1-thiophen-2-ylethyl)pyrrolidin-3-amine
CID 43150704
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 9488591
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 8868329
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543
2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 131913098
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8868503

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide (CID 8869172) is N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide is Cc1ccc([C@H](NCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)c2cccs2)cc1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The InChIKey is MGJRFCQDXNQCCT-DHLKQENFSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-19-9-11-21(12-10-19)25(23-8-5-15-30-23)26-16-24(29)27-22-13-14-28(18-22)17-20-6-3-2-4-7-20/h2-12,15,22,25-26H,13-14,16-18H2,1H3,(H,27,29)/t22-,25-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide has a molecular weight of 419.59 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide is sourced from PubChem (CID 8869172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).