methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate

C19H30N2O5S2 — CID 46420163

IUPACmethyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C19H30N2O5S2/c1-26-18(23)9-5-2-3-6-12-20-17(22)15-16-10-11-19(27-16)28(24,25)21-13-7-4-8-14-21/h10-11H,2-9,12-15H2,1H3,(H,20,22)
InChIKeyZJMWBEGBIVICGF-UHFFFAOYSA-N
MW430.59 g/mol
LogP2.70
Rot. Bonds11

About methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate

methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate (PubChem CID 46420163) has the molecular formula C19H30N2O5S2 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate
PubChem CID46420163
Molecular FormulaC19H30N2O5S2
Molecular Weight430.59 g/mol
Exact Mass430.16
IUPAC Namemethyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C19H30N2O5S2/c1-26-18(23)9-5-2-3-6-12-20-17(22)15-16-10-11-19(27-16)28(24,25)21-13-7-4-8-14-21/h10-11H,2-9,12-15H2,1H3,(H,20,22)
InChIKeyZJMWBEGBIVICGF-UHFFFAOYSA-N
XLogP2.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.70
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

5-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]pentanoic acid
CID 119234105
N-hexyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51156188
N-butyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51155075
N-(3-aminopropyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119407534
N-(3-phenoxypropyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55431438
N-(3-aminobutyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 119497975
N-(2-amino-2-methylpropyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119627872
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55596173
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 33139402
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55595327
2-(2-methoxyethylamino)-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]acetamide
CID 119802253
N-[2-(4-aminophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119548449

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate?
The IUPAC name of methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate (CID 46420163) is methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate?
The InChIKey is ZJMWBEGBIVICGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S2/c1-26-18(23)9-5-2-3-6-12-20-17(22)15-16-10-11-19(27-16)28(24,25)21-13-7-4-8-14-21/h10-11H,2-9,12-15H2,1H3,(H,20,22).
What are the key properties of methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate?
methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate has a molecular weight of 430.59 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]heptanoate is sourced from PubChem (CID 46420163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).