(2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C26H32F3N3O3S2 — CID 87629050

IUPAC(2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESNC(=O)[C@H](CCCSCC(=O)C(F)(F)F)N(C(=O)Cc1ccsc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H32F3N3O3S2/c27-26(28,29)23(33)18-36-13-4-7-22(25(30)35)32(24(34)15-20-10-14-37-17-20)21-8-11-31(12-9-21)16-19-5-2-1-3-6-19/h1-3,5-6,10,14,17,21-22H,4,7-9,11-13,15-16,18H2,(H2,30,35)/t22-/m0/s1
InChIKeyVCALEQMDWAWMFD-QFIPXVFZSA-N
MW555.69 g/mol
LogP4.28
Rot. Bonds13

About (2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 87629050) has the molecular formula C26H32F3N3O3S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is (2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID87629050
Molecular FormulaC26H32F3N3O3S2
Molecular Weight555.69 g/mol
Exact Mass555.18
IUPAC Name(2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESNC(=O)[C@H](CCCSCC(=O)C(F)(F)F)N(C(=O)Cc1ccsc1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H32F3N3O3S2/c27-26(28,29)23(33)18-36-13-4-7-22(25(30)35)32(24(34)15-20-10-14-37-17-20)21-8-11-31(12-9-21)16-19-5-2-1-3-6-19/h1-3,5-6,10,14,17,21-22H,4,7-9,11-13,15-16,18H2,(H2,30,35)/t22-/m0/s1
InChIKeyVCALEQMDWAWMFD-QFIPXVFZSA-N
XLogP4.28
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
CID 173123482
(2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68939366
(2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 87698826
(2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68942805
N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide
CID 91324993
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(1-benzylpiperidin-4-yl)carbamate
CID 54190281
(2S)-3-phenyl-2-[[2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]acetyl]amino]propanamide
CID 11531121
(2S)-N-(2-phenylacetyl)-2-[2-(3-phenylpyrrolidin-1-yl)ethylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
CID 173123490
1,1,1-trifluoro-3-thiophen-3-ylpropan-2-one
CID 14399209
ethyl N-methyl-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]carbamate
CID 75439221
1-(1-benzylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 22247923
2-benzyl-1'-(thiophen-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155851162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 87629050) is (2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is NC(=O)[C@H](CCCSCC(=O)C(F)(F)F)N(C(=O)Cc1ccsc1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is VCALEQMDWAWMFD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32F3N3O3S2/c27-26(28,29)23(33)18-36-13-4-7-22(25(30)35)32(24(34)15-20-10-14-37-17-20)21-8-11-31(12-9-21)16-19-5-2-1-3-6-19/h1-3,5-6,10,14,17,21-22H,4,7-9,11-13,15-16,18H2,(H2,30,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 555.69 g/mol, XLogP of 4.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 87629050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).