N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide

C26H34N4O2S — CID 168939846

IUPACN-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide
SMILESC#CC(C)NC(=O)CNC(=O)CN(SC)C1CCN(C(C)c2cccc3ccccc23)CC1
InChIInChI=1S/C26H34N4O2S/c1-5-19(2)28-25(31)17-27-26(32)18-30(33-4)22-13-15-29(16-14-22)20(3)23-12-8-10-21-9-6-7-11-24(21)23/h1,6-12,19-20,22H,13-18H2,2-4H3,(H,27,32)(H,28,31)
InChIKeyNICXKPKXXYBGKX-UHFFFAOYSA-N
MW466.65 g/mol
LogP3.20
Rot. Bonds9

About N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide

N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide (PubChem CID 168939846) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide
PubChem CID168939846
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC NameN-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide
SMILESC#CC(C)NC(=O)CNC(=O)CN(SC)C1CCN(C(C)c2cccc3ccccc23)CC1
InChIInChI=1S/C26H34N4O2S/c1-5-19(2)28-25(31)17-27-26(32)18-30(33-4)22-13-15-29(16-14-22)20(3)23-12-8-10-21-9-6-7-11-24(21)23/h1,6-12,19-20,22H,13-18H2,2-4H3,(H,27,32)(H,28,31)
InChIKeyNICXKPKXXYBGKX-UHFFFAOYSA-N
XLogP3.20
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
N-but-3-ynyl-3-hydroxy-4-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]butanamide
CID 168940078
methyl 2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetate
CID 168939839
2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939989
1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
CID 155289856
methyl (E)-4-[[2-[[2-[cyclobutanecarbonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
CID 168940141
N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide
CID 168940016
2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
CID 168940115

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide?
The IUPAC name of N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide (CID 168939846) is N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide.
What is the SMILES notation for N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide?
The canonical SMILES for N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide is C#CC(C)NC(=O)CNC(=O)CN(SC)C1CCN(C(C)c2cccc3ccccc23)CC1.
What is the InChIKey of N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide?
The InChIKey is NICXKPKXXYBGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-5-19(2)28-25(31)17-27-26(32)18-30(33-4)22-13-15-29(16-14-22)20(3)23-12-8-10-21-9-6-7-11-24(21)23/h1,6-12,19-20,22H,13-18H2,2-4H3,(H,27,32)(H,28,31).
What are the key properties of N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide?
N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide has a molecular weight of 466.65 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide is sourced from PubChem (CID 168939846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).