N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide

C22H21ClFN3O3S — CID 55931659

IUPACN-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
SMILESCOCc1c(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)sc2cccc(F)c12
InChIInChI=1S/C22H21ClFN3O3S/c1-30-12-15-19-16(24)3-2-4-17(19)31-20(15)22(29)27-9-7-13(8-10-27)21(28)26-18-6-5-14(23)11-25-18/h2-6,11,13H,7-10,12H2,1H3,(H,25,26,28)
InChIKeyIOHXIQVBUUSLLF-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.73
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide

N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide (PubChem CID 55931659) has the molecular formula C22H21ClFN3O3S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
PubChem CID55931659
Molecular FormulaC22H21ClFN3O3S
Molecular Weight461.95 g/mol
Exact Mass461.10
IUPAC NameN-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
SMILESCOCc1c(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)sc2cccc(F)c12
InChIInChI=1S/C22H21ClFN3O3S/c1-30-12-15-19-16(24)3-2-4-17(19)31-20(15)22(29)27-9-7-13(8-10-27)21(28)26-18-6-5-14(23)11-25-18/h2-6,11,13H,7-10,12H2,1H3,(H,25,26,28)
InChIKeyIOHXIQVBUUSLLF-UHFFFAOYSA-N
XLogP4.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2377983
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2091671
[2-[(3,5-Dichloropyridin-2-yl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2339538
N-[[5-(6-amino-3-pyridinyl)-2-(methoxymethyl)phenyl]methyl]-3-chloro-6-ethyl-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 143670193
Methyl 5-(1-benzothiophene-3-carbonylamino)-6-(2-chloro-5-fluoroanilino)pyridine-3-carboxylate
CID 168259019
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2346735
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2410058
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 8098291
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8281863
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8281868
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8352968
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8352971

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide (CID 55931659) is N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide is COCc1c(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)sc2cccc(F)c12.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?
The InChIKey is IOHXIQVBUUSLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-30-12-15-19-16(24)3-2-4-17(19)31-20(15)22(29)27-9-7-13(8-10-27)21(28)26-18-6-5-14(23)11-25-18/h2-6,11,13H,7-10,12H2,1H3,(H,25,26,28).
What are the key properties of N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?
N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 55931659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).