methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate

C18H21FN2O4S — CID 86841474

IUPACmethyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCOCc1c(C(=O)NC2CCN(C(=O)OC)CC2)sc2cccc(F)c12
InChIInChI=1S/C18H21FN2O4S/c1-24-10-12-15-13(19)4-3-5-14(15)26-16(12)17(22)20-11-6-8-21(9-7-11)18(23)25-2/h3-5,11H,6-10H2,1-2H3,(H,20,22)
InChIKeyJCSOXJBNSBXVQA-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate

methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 86841474) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID86841474
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Namemethyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCOCc1c(C(=O)NC2CCN(C(=O)OC)CC2)sc2cccc(F)c12
InChIInChI=1S/C18H21FN2O4S/c1-24-10-12-15-13(19)4-3-5-14(15)26-16(12)17(22)20-11-6-8-21(9-7-11)18(23)25-2/h3-5,11H,6-10H2,1-2H3,(H,20,22)
InChIKeyJCSOXJBNSBXVQA-UHFFFAOYSA-N
XLogP3.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide
CID 119450232
4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
CID 55745574
4-fluoro-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55958767
N-[2-(cyclohexylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71882239
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119601294
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 102558139
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86944805
4-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 111661572
[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 78836684

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate (CID 86841474) is methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate is COCc1c(C(=O)NC2CCN(C(=O)OC)CC2)sc2cccc(F)c12.
What is the InChIKey of methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is JCSOXJBNSBXVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-24-10-12-15-13(19)4-3-5-14(15)26-16(12)17(22)20-11-6-8-21(9-7-11)18(23)25-2/h3-5,11H,6-10H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate?
methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86841474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).