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

C17H24BrN3O5S — CID 67258128

IUPACtert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(Br)cc1NC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24BrN3O5S/c1-17(2,3)26-16(24)21-7-5-10(6-8-21)19-15(23)20-11-9-12(18)27-13(11)14(22)25-4/h9-10H,5-8H2,1-4H3,(H2,19,20,23)
InChIKeyHDGOFJGDRQFBTP-UHFFFAOYSA-N
MW462.37 g/mol
LogP3.82
Rot. Bonds3

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

tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate (PubChem CID 67258128) has the molecular formula C17H24BrN3O5S and a molecular weight of 462.37 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
PubChem CID67258128
Molecular FormulaC17H24BrN3O5S
Molecular Weight462.37 g/mol
Exact Mass461.06
IUPAC Nametert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(Br)cc1NC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24BrN3O5S/c1-17(2,3)26-16(24)21-7-5-10(6-8-21)19-15(23)20-11-9-12(18)27-13(11)14(22)25-4/h9-10H,5-8H2,1-4H3,(H2,19,20,23)
InChIKeyHDGOFJGDRQFBTP-UHFFFAOYSA-N
XLogP3.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
CID 123924655
methyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]carbamoylamino]thiophene-2-carboxylate
CID 71004352
tert-butyl 4-[(5-methoxycarbonylthiophen-2-yl)carbamoylamino]piperidine-1-carboxylate
CID 25071103
tert-butyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 25070782
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
tert-butyl 4-(ethenylcarbamoylamino)piperidine-1-carboxylate
CID 108909382
tert-butyl 4-[(4-fluorosulfonyloxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 118561851
tert-butyl 4-[[4-[difluoro(phosphanyl)methoxy]phenyl]carbamoylamino]piperidine-1-carboxylate
CID 178000564
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate (CID 67258128) is tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate is COC(=O)c1sc(Br)cc1NC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate?
The InChIKey is HDGOFJGDRQFBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O5S/c1-17(2,3)26-16(24)21-7-5-10(6-8-21)19-15(23)20-11-9-12(18)27-13(11)14(22)25-4/h9-10H,5-8H2,1-4H3,(H2,19,20,23).
What are the key properties of tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate has a molecular weight of 462.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-2-methoxycarbonylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 67258128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).