N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide

C12H16Br2N4O2S — CID 107965206

IUPACN-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide
SMILESN/C(CN1CCC(NC(=O)c2cc(Br)sc2Br)CC1)=N/O
InChIInChI=1S/C12H16Br2N4O2S/c13-9-5-8(11(14)21-9)12(19)16-7-1-3-18(4-2-7)6-10(15)17-20/h5,7,20H,1-4,6H2,(H2,15,17)(H,16,19)
InChIKeyZJQQLNUYXFYZBB-UHFFFAOYSA-N
MW440.16 g/mol
LogP2.21
Rot. Bonds4

About N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide

N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide (PubChem CID 107965206) has the molecular formula C12H16Br2N4O2S and a molecular weight of 440.16 g/mol. Its IUPAC name is N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide
PubChem CID107965206
Molecular FormulaC12H16Br2N4O2S
Molecular Weight440.16 g/mol
Exact Mass437.94
IUPAC NameN-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide
SMILESN/C(CN1CCC(NC(=O)c2cc(Br)sc2Br)CC1)=N/O
InChIInChI=1S/C12H16Br2N4O2S/c13-9-5-8(11(14)21-9)12(19)16-7-1-3-18(4-2-7)6-10(15)17-20/h5,7,20H,1-4,6H2,(H2,15,17)(H,16,19)
InChIKeyZJQQLNUYXFYZBB-UHFFFAOYSA-N
XLogP2.21
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.16
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]thiophene-3-carboxamide
CID 77002400
N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide
CID 80641295
N-[(2E)-2-amino-2-hydroxyiminoethyl]-2,5-dibromothiophene-3-carboxamide
CID 107965114
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]furan-2-carboxamide
CID 77002384
1-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-propylurea
CID 55250006
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-2-methylbutanamide
CID 77002434
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 77115236
1-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
CID 104858961
1-(2,5-dibromothiophene-3-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107965214
3-[(2,5-dibromothiophene-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 103932797
2-amino-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-chlorobenzamide
CID 61140773
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 134047744

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide?
The IUPAC name of N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide (CID 107965206) is N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide.
What is the SMILES notation for N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide?
The canonical SMILES for N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide is N/C(CN1CCC(NC(=O)c2cc(Br)sc2Br)CC1)=N/O.
What is the InChIKey of N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide?
The InChIKey is ZJQQLNUYXFYZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N4O2S/c13-9-5-8(11(14)21-9)12(19)16-7-1-3-18(4-2-7)6-10(15)17-20/h5,7,20H,1-4,6H2,(H2,15,17)(H,16,19).
What are the key properties of N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide?
N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide has a molecular weight of 440.16 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide is sourced from PubChem (CID 107965206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).