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

C22H21ClFN3O3S — CID 55931143

IUPACN-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide
SMILESCOCc1c(C(=O)N2CCCC(C(=O)Nc3ccc(Cl)cn3)C2)sc2cccc(F)c12
InChIInChI=1S/C22H21ClFN3O3S/c1-30-12-15-19-16(24)5-2-6-17(19)31-20(15)22(29)27-9-3-4-13(11-27)21(28)26-18-8-7-14(23)10-25-18/h2,5-8,10,13H,3-4,9,11-12H2,1H3,(H,25,26,28)
InChIKeyDMPZUQFFPSBZNO-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-3-carboxamide

N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide (PubChem CID 55931143) 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-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide
PubChem CID55931143
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-3-carboxamide
SMILESCOCc1c(C(=O)N2CCCC(C(=O)Nc3ccc(Cl)cn3)C2)sc2cccc(F)c12
InChIInChI=1S/C22H21ClFN3O3S/c1-30-12-15-19-16(24)5-2-6-17(19)31-20(15)22(29)27-9-3-4-13(11-27)21(28)26-18-8-7-14(23)10-25-18/h2,5-8,10,13H,3-4,9,11-12H2,1H3,(H,25,26,28)
InChIKeyDMPZUQFFPSBZNO-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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide (CID 55931143) is N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide is COCc1c(C(=O)N2CCCC(C(=O)Nc3ccc(Cl)cn3)C2)sc2cccc(F)c12.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-3-carboxamide?
The InChIKey is DMPZUQFFPSBZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S/c1-30-12-15-19-16(24)5-2-6-17(19)31-20(15)22(29)27-9-3-4-13(11-27)21(28)26-18-8-7-14(23)10-25-18/h2,5-8,10,13H,3-4,9,11-12H2,1H3,(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-3-carboxamide?
N-(5-chloro-2-pyridinyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-3-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-3-carboxamide is sourced from PubChem (CID 55931143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).