tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate

C23H24N4O3S — CID 170754352

IUPACtert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc(C#N)cc3)s2)C1
InChIInChI=1S/C23H24N4O3S/c1-23(2,3)30-22(29)27-13-17(14-27)21(28)26-18(12-25)10-19-8-9-20(31-19)16-6-4-15(11-24)5-7-16/h4-9,17-18H,10,13-14H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyGUUNQHLQYLWAKX-SFHVURJKSA-N
MW436.54 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate (PubChem CID 170754352) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate
PubChem CID170754352
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Nametert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc(C#N)cc3)s2)C1
InChIInChI=1S/C23H24N4O3S/c1-23(2,3)30-22(29)27-13-17(14-27)21(28)26-18(12-25)10-19-8-9-20(31-19)16-6-4-15(11-24)5-7-16/h4-9,17-18H,10,13-14H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyGUUNQHLQYLWAKX-SFHVURJKSA-N
XLogP3.70
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754362
tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123159576
tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 129107539
tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123766324
methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride
CID 66719775
tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123296267
tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate
CID 162738707
tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176948224
tert-butyl 3-[[1-cyano-2-[5-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123483180
tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate
CID 175406192
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
(2S)-2-tert-butyl-N-[1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide
CID 151989928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate (CID 170754352) is tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N[C@H](C#N)Cc2ccc(-c3ccc(C#N)cc3)s2)C1.
What is the InChIKey of tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is GUUNQHLQYLWAKX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-23(2,3)30-22(29)27-13-17(14-27)21(28)26-18(12-25)10-19-8-9-20(31-19)16-6-4-15(11-24)5-7-16/h4-9,17-18H,10,13-14H2,1-3H3,(H,26,28)/t18-/m0/s1.
What are the key properties of tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 436.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 170754352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).