tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate

C18H21N3O2S — CID 75385181

IUPACtert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(NCc2cc(C#N)cs2)c1
InChIInChI=1S/C18H21N3O2S/c1-18(2,3)23-17(22)21-10-13-5-4-6-15(7-13)20-11-16-8-14(9-19)12-24-16/h4-8,12,20H,10-11H2,1-3H3,(H,21,22)
InChIKeyNKVYVYUHXZLERO-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate

tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate (PubChem CID 75385181) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate
PubChem CID75385181
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Nametert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(NCc2cc(C#N)cs2)c1
InChIInChI=1S/C18H21N3O2S/c1-18(2,3)23-17(22)21-10-13-5-4-6-15(7-13)20-11-16-8-14(9-19)12-24-16/h4-8,12,20H,10-11H2,1-3H3,(H,21,22)
InChIKeyNKVYVYUHXZLERO-UHFFFAOYSA-N
XLogP4.26
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 24982125
N-(2-cyanoethyl)-N'-(3,5-dimethylphenyl)-N-(2-thienylmethyl)urea
CID 2812841
3-methyl-N-[3-[(thiophen-2-ylmethylamino)methyl]phenyl]butanamide
CID 48397908
N-methyl-N-[[3-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]phenyl]methyl]acetamide
CID 71992685
N1-(2-cyanophenyl)-N2-(thiophen-2-ylmethyl)oxalamide
CID 7292760
N1-(2-cyanophenyl)-N2-(thiophen-3-ylmethyl)oxalamide
CID 25868777
N1-(2-cyanophenyl)-N2-(2-(thiophen-3-yl)ethyl)oxalamide
CID 25869003
N1-(3,5-dimethylphenyl)-N2-(2-(thiophen-2-yl)ethyl)oxalamide
CID 45584550
tert-Butyl (2-amino-4-(thiophen-2-yl)phenyl)carbamate
CID 57717474
tert-butyl N-[2-(thiophen-3-ylmethylamino)phenyl]carbamate
CID 100710226
tert-butyl N-[(3R)-3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate
CID 68970759
tert-butyl N-[3-[4-[4-fluoro-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]carbamate
CID 68970761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate (CID 75385181) is tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(NCc2cc(C#N)cs2)c1.
What is the InChIKey of tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate?
The InChIKey is NKVYVYUHXZLERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-18(2,3)23-17(22)21-10-13-5-4-6-15(7-13)20-11-16-8-14(9-19)12-24-16/h4-8,12,20H,10-11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate has a molecular weight of 343.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(4-cyanothiophen-2-yl)methylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 75385181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).