N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide

C26H35N3O2S — CID 168940078

IUPACN-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide
SMILESC#CCCNC(=O)CC(O)CN(SC)C1CCN(C(C)c2cccc3ccccc23)CC1
InChIInChI=1S/C26H35N3O2S/c1-4-5-15-27-26(31)18-23(30)19-29(32-3)22-13-16-28(17-14-22)20(2)24-12-8-10-21-9-6-7-11-25(21)24/h1,6-12,20,22-23,30H,5,13-19H2,2-3H3,(H,27,31)
InChIKeyWGXHHFGCSAFSEW-UHFFFAOYSA-N
MW453.65 g/mol
LogP3.84
Rot. Bonds10

About N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide

N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide (PubChem CID 168940078) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide.

Molecular Properties

Compound NameN-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide
PubChem CID168940078
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC NameN-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide
SMILESC#CCCNC(=O)CC(O)CN(SC)C1CCN(C(C)c2cccc3ccccc23)CC1
InChIInChI=1S/C26H35N3O2S/c1-4-5-15-27-26(31)18-23(30)19-29(32-3)22-13-16-28(17-14-22)20(2)24-12-8-10-21-9-6-7-11-25(21)24/h1,6-12,20,22-23,30H,5,13-19H2,2-3H3,(H,27,31)
InChIKeyWGXHHFGCSAFSEW-UHFFFAOYSA-N
XLogP3.84
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide
CID 168939846
2-[[2-[cyclopropylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168940000
2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168940159
methyl 2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetate
CID 168940144
2-[4-[methylsulfanyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
CID 168939988
1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
CID 155289856
methyl (E)-2-cyano-4-[[2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
CID 168939965
2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]-N-(3,3,3-trifluoro-2-prop-2-ynoxypropyl)acetamide
CID 168940180
N-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]cyclobutanecarboxamide
CID 176652835
methyl 2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetate
CID 168939839
1-[(1R)-1-naphthalen-1-ylethyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 90670154
N-[(4-fluorophenyl)methyl]-1-(1-naphthalen-1-ylethyl)piperidine-4-carboxamide
CID 155891033

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide?
The IUPAC name of N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide (CID 168940078) is N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide.
What is the SMILES notation for N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide?
The canonical SMILES for N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide is C#CCCNC(=O)CC(O)CN(SC)C1CCN(C(C)c2cccc3ccccc23)CC1.
What is the InChIKey of N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide?
The InChIKey is WGXHHFGCSAFSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-4-5-15-27-26(31)18-23(30)19-29(32-3)22-13-16-28(17-14-22)20(2)24-12-8-10-21-9-6-7-11-25(21)24/h1,6-12,20,22-23,30H,5,13-19H2,2-3H3,(H,27,31).
What are the key properties of N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide?
N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide has a molecular weight of 453.65 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide is sourced from PubChem (CID 168940078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).