N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide

C23H24ClN5O3 — CID 167417426

IUPACN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(=O)CC4)cn3)CC2)cc1Cl
InChIInChI=1S/C23H24ClN5O3/c1-25-20-7-6-18(12-19(20)24)32-17-4-2-15(3-5-17)28-23(31)21-13-27-22(14-26-21)29-10-8-16(30)9-11-29/h6-7,12-15,17H,2-5,8-11H2,(H,28,31)
InChIKeyLLBZTNQHHFRQCR-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.97
Rot. Bonds5

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide (PubChem CID 167417426) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide
PubChem CID167417426
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC NameN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(=O)CC4)cn3)CC2)cc1Cl
InChIInChI=1S/C23H24ClN5O3/c1-25-20-7-6-18(12-19(20)24)32-17-4-2-15(3-5-17)28-23(31)21-13-27-22(14-26-21)29-10-8-16(30)9-11-29/h6-7,12-15,17H,2-5,8-11H2,(H,28,31)
InChIKeyLLBZTNQHHFRQCR-UHFFFAOYSA-N
XLogP3.97
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 167417174
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(2-piperidin-4-yl-2,7-diazaspiro[3.5]nonan-7-yl)pyrazine-2-carboxamide
CID 167417790
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 167417221
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]pyrazine-2-carboxamide
CID 167417345
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-[4-[[7-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 177076942
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 155763643
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carboxamide
CID 155219015
tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 155218743
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 155212141
6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
CID 177120319
methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
CID 155219555

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide (CID 167417426) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(=O)CC4)cn3)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide?
The InChIKey is LLBZTNQHHFRQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-25-20-7-6-18(12-19(20)24)32-17-4-2-15(3-5-17)28-23(31)21-13-27-22(14-26-21)29-10-8-16(30)9-11-29/h6-7,12-15,17H,2-5,8-11H2,(H,28,31).
What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide?
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 167417426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).