tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate

C18H27N3O5S — CID 123924655

IUPACtert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(C)cc1NC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27N3O5S/c1-11-10-13(14(27-11)15(22)25-5)20-16(23)19-12-6-8-21(9-7-12)17(24)26-18(2,3)4/h10,12H,6-9H2,1-5H3,(H2,19,20,23)
InChIKeyURQDSCJVICWBIF-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate (PubChem CID 123924655) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
PubChem CID123924655
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nametert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(C)cc1NC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27N3O5S/c1-11-10-13(14(27-11)15(22)25-5)20-16(23)19-12-6-8-21(9-7-12)17(24)26-18(2,3)4/h10,12H,6-9H2,1-5H3,(H2,19,20,23)
InChIKeyURQDSCJVICWBIF-UHFFFAOYSA-N
XLogP3.36
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate (CID 123924655) is tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate is COC(=O)c1sc(C)cc1NC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate?
The InChIKey is URQDSCJVICWBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-11-10-13(14(27-11)15(22)25-5)20-16(23)19-12-6-8-21(9-7-12)17(24)26-18(2,3)4/h10,12H,6-9H2,1-5H3,(H2,19,20,23).
What are the key properties of tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 123924655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).