tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate

C17H28N2O4S2 — CID 75419194

IUPACtert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate
SMILESCc1cc(S(=O)(=O)N2CCCC(N(C)C(=O)OC(C)(C)C)C2)c(C)s1
InChIInChI=1S/C17H28N2O4S2/c1-12-10-15(13(2)24-12)25(21,22)19-9-7-8-14(11-19)18(6)16(20)23-17(3,4)5/h10,14H,7-9,11H2,1-6H3
InChIKeyNHDFVKXORPOFNM-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate (PubChem CID 75419194) has the molecular formula C17H28N2O4S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate
PubChem CID75419194
Molecular FormulaC17H28N2O4S2
Molecular Weight388.56 g/mol
Exact Mass388.15
IUPAC Nametert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate
SMILESCc1cc(S(=O)(=O)N2CCCC(N(C)C(=O)OC(C)(C)C)C2)c(C)s1
InChIInChI=1S/C17H28N2O4S2/c1-12-10-15(13(2)24-12)25(21,22)19-9-7-8-14(11-19)18(6)16(20)23-17(3,4)5/h10,14H,7-9,11H2,1-6H3
InChIKeyNHDFVKXORPOFNM-UHFFFAOYSA-N
XLogP3.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[(5-methyl-2-thienyl)sulfonyl]-1-piperazinecarboxylate
CID 2140486
Tert-butyl 4-(2-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 14772790
tert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperidine-1-carboxylate
CID 17800040
tert-butyl N-methyl-N-[1-[methyl(methylsulfonyl)amino]-3-thiophen-2-ylpropan-2-yl]carbamate
CID 20827626
Tert-butyl 4-[3-(2-thienyl)propyl]-1-piperazinecarboxylate
CID 22393654
1,4-Bis(tert-butoxycarbonyl)-2-[3-(thien-2-yl)propyl]piperazine
CID 22710442
ditert-butyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine-1,4-dicarboxylate
CID 22710547
1-[1-(Tert-butoxycarbonyl)piperidin-4-ylmethyl]-4-(5-vinyl-2-thiophenesulfonyl)-2-piperazinone
CID 23447363
Tert-butyl 2-(3-thiophen-2-ylprop-2-enyl)piperidine-1-carboxylate
CID 54504948
N-methyl-N-((1R)-2-(N-methyl-N-(methylsulfonyl)amino)-1-((2-thienyl) methyl)ethyl)carbamic acid tert-butyl ester
CID 54560404
1,4-Bis(tert-butoxycarbonyl)-2-[3-(thien-2-yl)-2-propenyl]piperazine
CID 69880097
Tert-butyl 1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxylate
CID 155421482

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate (CID 75419194) is tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate is Cc1cc(S(=O)(=O)N2CCCC(N(C)C(=O)OC(C)(C)C)C2)c(C)s1.
What is the InChIKey of tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate?
The InChIKey is NHDFVKXORPOFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S2/c1-12-10-15(13(2)24-12)25(21,22)19-9-7-8-14(11-19)18(6)16(20)23-17(3,4)5/h10,14H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate has a molecular weight of 388.56 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 75419194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).