(2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane

C32H49Br2ClN6O7S2 — CID 172935047

IUPAC(2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCN(/C(=N\O)c2sccc2Br)CC1.CC(C)(C)OC(=O)N1CCNCC1.O/N=C(\Cl)c1sccc1Br
InChIInChI=1S/C14H20BrN3O3S.C9H18N2O2.C5H3BrClNOS.C4H8O/c1-14(2,3)21-13(19)18-7-5-17(6-8-18)12(16-20)11-10(15)4-9-22-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-3-1-2-10-4(3)5(7)8-9;1-2-4-5-3-1/h4,9,20H,5-8H2,1-3H3;10H,4-7H2,1-3H3;1-2,9H;1-4H2/b16-12-;;8-5-;
InChIKeyDYKLHJOLJFVECL-XXKXXPBGSA-N
MW889.17 g/mol
LogP7.71
Rot. Bonds2

About (2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane

(2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane (PubChem CID 172935047) has the molecular formula C32H49Br2ClN6O7S2 and a molecular weight of 889.17 g/mol. Its IUPAC name is (2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane.

Molecular Properties

Compound Name(2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane
PubChem CID172935047
Molecular FormulaC32H49Br2ClN6O7S2
Molecular Weight889.17 g/mol
Exact Mass886.12
IUPAC Name(2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCN(/C(=N\O)c2sccc2Br)CC1.CC(C)(C)OC(=O)N1CCNCC1.O/N=C(\Cl)c1sccc1Br
InChIInChI=1S/C14H20BrN3O3S.C9H18N2O2.C5H3BrClNOS.C4H8O/c1-14(2,3)21-13(19)18-7-5-17(6-8-18)12(16-20)11-10(15)4-9-22-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-3-1-2-10-4(3)5(7)8-9;1-2-4-5-3-1/h4,9,20H,5-8H2,1-3H3;10H,4-7H2,1-3H3;1-2,9H;1-4H2/b16-12-;;8-5-;
InChIKeyDYKLHJOLJFVECL-XXKXXPBGSA-N
XLogP7.71
TPSA148.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.17
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromothiophen-2-yl)-piperazin-1-ylmethylidene]hydroxylamine
CID 139993864
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151
3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane
CID 159824627
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
(2E)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride
CID 106892123
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 104933216
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine
CID 158094171
6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158394704
butane;tert-butyl piperazine-1-carboxylate
CID 170170212

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane?
The IUPAC name of (2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane (CID 172935047) is (2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane.
What is the SMILES notation for (2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane?
The canonical SMILES for (2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane is C1CCOC1.CC(C)(C)OC(=O)N1CCN(/C(=N\O)c2sccc2Br)CC1.CC(C)(C)OC(=O)N1CCNCC1.O/N=C(\Cl)c1sccc1Br.
What is the InChIKey of (2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane?
The InChIKey is DYKLHJOLJFVECL-XXKXXPBGSA-N. The full InChI is InChI=1S/C14H20BrN3O3S.C9H18N2O2.C5H3BrClNOS.C4H8O/c1-14(2,3)21-13(19)18-7-5-17(6-8-18)12(16-20)11-10(15)4-9-22-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-3-1-2-10-4(3)5(7)8-9;1-2-4-5-3-1/h4,9,20H,5-8H2,1-3H3;10H,4-7H2,1-3H3;1-2,9H;1-4H2/b16-12-;;8-5-;.
What are the key properties of (2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane?
(2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane has a molecular weight of 889.17 g/mol, XLogP of 7.71, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-bromo-N-hydroxythiophene-2-carboximidoyl chloride;tert-butyl 4-[(Z)-C-(3-bromothiophen-2-yl)-N-hydroxycarbonimidoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;oxolane is sourced from PubChem (CID 172935047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).