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

C12H17ClN4O2S — CID 80641295

IUPACN-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide
SMILESN/C(CN1CCC(NC(=O)c2sccc2Cl)CC1)=N/O
InChIInChI=1S/C12H17ClN4O2S/c13-9-3-6-20-11(9)12(18)15-8-1-4-17(5-2-8)7-10(14)16-19/h3,6,8,19H,1-2,4-5,7H2,(H2,14,16)(H,15,18)
InChIKeyNKDHFYNVRSVXBT-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.34
Rot. Bonds4

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

N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide (PubChem CID 80641295) has the molecular formula C12H17ClN4O2S and a molecular weight of 316.81 g/mol. Its IUPAC name is N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide
PubChem CID80641295
Molecular FormulaC12H17ClN4O2S
Molecular Weight316.81 g/mol
Exact Mass316.08
IUPAC NameN-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide
SMILESN/C(CN1CCC(NC(=O)c2sccc2Cl)CC1)=N/O
InChIInChI=1S/C12H17ClN4O2S/c13-9-3-6-20-11(9)12(18)15-8-1-4-17(5-2-8)7-10(14)16-19/h3,6,8,19H,1-2,4-5,7H2,(H2,14,16)(H,15,18)
InChIKeyNKDHFYNVRSVXBT-UHFFFAOYSA-N
XLogP1.34
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.34
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-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]furan-2-carboxamide
CID 77002384
N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-2,5-dibromothiophene-3-carboxamide
CID 107965206
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-chlorobenzamide
CID 18133860
1-[1-[(2Z)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-propylurea
CID 55250006
N-(1-ethylpiperidin-4-yl)-3-methylthiophene-2-carboxamide
CID 30768194
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 77115236
N-[1-(2-amino-2-hydroxyiminoethyl)piperidin-4-yl]-2-methylbutanamide
CID 77002434
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 134047744
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-chloropyridine-2-carboxamide
CID 60707818
3-chloro-N-[2-(hydroxymethyl)cyclopentyl]thiophene-2-carboxamide
CID 106364449
3-chloro-4-methyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
CID 119047224

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide?
The IUPAC name of N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide (CID 80641295) is N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide is N/C(CN1CCC(NC(=O)c2sccc2Cl)CC1)=N/O.
What is the InChIKey of N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide?
The InChIKey is NKDHFYNVRSVXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S/c13-9-3-6-20-11(9)12(18)15-8-1-4-17(5-2-8)7-10(14)16-19/h3,6,8,19H,1-2,4-5,7H2,(H2,14,16)(H,15,18).
What are the key properties of N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide?
N-[1-[(2E)-2-amino-2-hydroxyiminoethyl]piperidin-4-yl]-3-chlorothiophene-2-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 1.34, 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]-3-chlorothiophene-2-carboxamide is sourced from PubChem (CID 80641295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).