tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate

C21H26FN3O3S — CID 138736247

IUPACtert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CNC(=O)N1Cc2ccc(F)cc2C1)c1ccsc1
InChIInChI=1S/C21H26FN3O3S/c1-21(2,3)28-20(27)24(4)18(15-7-8-29-13-15)10-23-19(26)25-11-14-5-6-17(22)9-16(14)12-25/h5-9,13,18H,10-12H2,1-4H3,(H,23,26)
InChIKeyNQHKGPDLJZQQLW-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate

tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate (PubChem CID 138736247) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate
PubChem CID138736247
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Nametert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CNC(=O)N1Cc2ccc(F)cc2C1)c1ccsc1
InChIInChI=1S/C21H26FN3O3S/c1-21(2,3)28-20(27)24(4)18(15-7-8-29-13-15)10-23-19(26)25-11-14-5-6-17(22)9-16(14)12-25/h5-9,13,18H,10-12H2,1-4H3,(H,23,26)
InChIKeyNQHKGPDLJZQQLW-UHFFFAOYSA-N
XLogP4.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate with MolForge

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Related Compounds

N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1,3-dihydroisoindole-2-carboxamide;hydrochloride
CID 134307213
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 134307210
4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide
CID 94030978
N-[2-(dimethylamino)-2-(4-hydroxyphenyl)ethyl]-5-methoxy-1,3-dihydroisoindole-2-carboxamide
CID 155163746
5-fluoro-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 175773475
tert-butyl N-[1-(4-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860960
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 94030968
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606334
tert-butyl N-[2-amino-1-(4-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023502
tert-butyl N-[1-(3-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860969
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(4-fluorophenyl)methyl]urea
CID 30606373
3-chloro-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 32631497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate (CID 138736247) is tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(CNC(=O)N1Cc2ccc(F)cc2C1)c1ccsc1.
What is the InChIKey of tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate?
The InChIKey is NQHKGPDLJZQQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-21(2,3)28-20(27)24(4)18(15-7-8-29-13-15)10-23-19(26)25-11-14-5-6-17(22)9-16(14)12-25/h5-9,13,18H,10-12H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate?
tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate has a molecular weight of 419.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]-1-thiophen-3-ylethyl]-N-methylcarbamate is sourced from PubChem (CID 138736247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).