tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate

C16H19FN2O2S — CID 68726616

IUPACtert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H19FN2O2S/c1-16(2,3)21-15(20)19(4)9-12-8-11(10-22-12)13-6-5-7-18-14(13)17/h5-8,10H,9H2,1-4H3
InChIKeyVPQDOQUYEYZKBC-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68726616) has the molecular formula C16H19FN2O2S and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68726616
Molecular FormulaC16H19FN2O2S
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H19FN2O2S/c1-16(2,3)21-15(20)19(4)9-12-8-11(10-22-12)13-6-5-7-18-14(13)17/h5-8,10H,9H2,1-4H3
InChIKeyVPQDOQUYEYZKBC-UHFFFAOYSA-N
XLogP4.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-5-(3-methylthiophen-2-yl)pyridine
CID 11148236
2-Fluoro-5-thiophen-3-yl-pyridine
CID 11389737
2-Fluoro-5-(4-methyl-thiophen-3-yl)-pyridine
CID 11389927
4-[4-(4-Thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-pyridine
CID 15166845
N-ethyl-N-(4-pyridylmethyl)-2-(2-thienyl)acetamide
CID 6469931
2,2-dimethyl-N-(pyridin-3-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 2726737
1,1-Dimethylethyl 3-(3-thienyl)-1H-pyrrole-1-carboxylate
CID 59745641
3-(4-Fluorobenzyl)-1-(pyridin-3-ylmethyl)-1-(2-(thiophen-2-yl)ethyl)urea
CID 71781313
tert-butyl N-methyl-N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]carbamate
CID 75440351
N-methyl-N-[(4-phenylthiophen-2-yl)methyl]-1-pyridin-3-ylmethanamine
CID 75451663
(5R)-3-[5-(2-fluoro-3-pyridinyl)thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11279841
tert-butyl N-(4-fluorophenyl)-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]carbamate
CID 24988222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate (CID 68726616) is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2cccnc2F)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is VPQDOQUYEYZKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-16(2,3)21-15(20)19(4)9-12-8-11(10-22-12)13-6-5-7-18-14(13)17/h5-8,10H,9H2,1-4H3.
What are the key properties of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 322.41 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68726616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).