tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate

C18H20N2O2S — CID 134954384

IUPACtert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)c1ccc(C#N)cc1
InChIInChI=1S/C18H20N2O2S/c1-18(2,3)22-17(21)20-16(11-15-5-4-10-23-15)14-8-6-13(12-19)7-9-14/h4-10,16H,11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyPWZAQGZJJFNEEE-INIZCTEOSA-N
MW328.44 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate

tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate (PubChem CID 134954384) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate
PubChem CID134954384
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Nametert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)c1ccc(C#N)cc1
InChIInChI=1S/C18H20N2O2S/c1-18(2,3)22-17(21)20-16(11-15-5-4-10-23-15)14-8-6-13(12-19)7-9-14/h4-10,16H,11H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyPWZAQGZJJFNEEE-INIZCTEOSA-N
XLogP4.43
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[1-(3-Methylthiophen-2-yl)-2-phenylethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 72130660
methyl N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 134801728
Tert-butyl 3-[(3-thiophen-2-ylphenyl)methylamino]azetidine-1-carboxylate
CID 134789196
tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate
CID 75385181
tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate
CID 68970757
tert-butyl carbamate;4,4-difluoro-4-phenyl-N-(thiophen-2-ylmethyl)butan-1-amine
CID 144320280
tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate
CID 156526634
tert-butyl N-[[2-[5-[(1S)-1-aminoethyl]thiophen-2-yl]-6-fluorophenyl]methyl]-N-methylcarbamate
CID 166548809
tert-butyl N-[[2-fluoro-6-[5-[(1R)-1-(methylamino)ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
CID 167265640
tert-butyl N-[(3-fluoro-5-thiophen-3-ylphenyl)methyl]carbamate
CID 170765784
tert-butyl N-[2-[1-(4-cyano-3-fluorothiophen-2-yl)but-3-enyl-propylamino]ethyl]carbamate
CID 172563140
3-(4-cyanophenyl)-N-(1-thiophen-2-ylethyl)propanamide
CID 45860613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate (CID 134954384) is tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate?
The InChIKey is PWZAQGZJJFNEEE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-18(2,3)22-17(21)20-16(11-15-5-4-10-23-15)14-8-6-13(12-19)7-9-14/h4-10,16H,11H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate?
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate has a molecular weight of 328.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate is sourced from PubChem (CID 134954384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).