2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide

C30H34N4O2S — CID 168940159

IUPAC2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNC(=O)CN(Sc1ccccc1)C1CCN(C(C)c2cccc3ccccc23)CC1
InChIInChI=1S/C30H34N4O2S/c1-3-18-31-29(35)21-32-30(36)22-34(37-26-12-5-4-6-13-26)25-16-19-33(20-17-25)23(2)27-15-9-11-24-10-7-8-14-28(24)27/h1,4-15,23,25H,16-22H2,2H3,(H,31,35)(H,32,36)
InChIKeySPMFKYMFLLWSFA-UHFFFAOYSA-N
MW514.70 g/mol
LogP4.24
Rot. Bonds10

About 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide

2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide (PubChem CID 168940159) has the molecular formula C30H34N4O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide
PubChem CID168940159
Molecular FormulaC30H34N4O2S
Molecular Weight514.70 g/mol
Exact Mass514.24
IUPAC Name2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNC(=O)CN(Sc1ccccc1)C1CCN(C(C)c2cccc3ccccc23)CC1
InChIInChI=1S/C30H34N4O2S/c1-3-18-31-29(35)21-32-30(36)22-34(37-26-12-5-4-6-13-26)25-16-19-33(20-17-25)23(2)27-15-9-11-24-10-7-8-14-28(24)27/h1,4-15,23,25H,16-22H2,2H3,(H,31,35)(H,32,36)
InChIKeySPMFKYMFLLWSFA-UHFFFAOYSA-N
XLogP4.24
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 54.24
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'}

Analyze 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide with MolForge

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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-[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 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-yn-2-yl-2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetamide
CID 168939846
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
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-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939979
2-[[2-[methylsulfanyl-[1-(1-naphthalen-1-ylcyclopropyl)piperidin-4-yl]amino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939989
2-[[2-[[1-[1-(2-chloro-3-methylphenyl)ethyl]piperidin-4-yl]-methylsulfinylamino]acetyl]amino]-N-prop-2-ynylacetamide
CID 168939840
(3S)-2-[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]-1,1-dioxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,2,5-thiadiazolidine-3-carboxamide
CID 168939946
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide (CID 168940159) is 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide is C#CCNC(=O)CNC(=O)CN(Sc1ccccc1)C1CCN(C(C)c2cccc3ccccc23)CC1.
What is the InChIKey of 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide?
The InChIKey is SPMFKYMFLLWSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S/c1-3-18-31-29(35)21-32-30(36)22-34(37-26-12-5-4-6-13-26)25-16-19-33(20-17-25)23(2)27-15-9-11-24-10-7-8-14-28(24)27/h1,4-15,23,25H,16-22H2,2H3,(H,31,35)(H,32,36).
What are the key properties of 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide?
2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide has a molecular weight of 514.70 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]-phenylsulfanylamino]acetyl]amino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 168940159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).