phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate

C24H25N3O2S — CID 139964339

IUPACphenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1nc(CC(C)(C)C)sc1N(Cc1cccc(C#N)c1)C(=O)Oc1ccccc1
InChIInChI=1S/C24H25N3O2S/c1-17-22(30-21(26-17)14-24(2,3)4)27(16-19-10-8-9-18(13-19)15-25)23(28)29-20-11-6-5-7-12-20/h5-13H,14,16H2,1-4H3
InChIKeyIUHKEWHZZBHLPU-UHFFFAOYSA-N
MW419.55 g/mol
LogP6.12
Rot. Bonds5

About phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate

phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 139964339) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID139964339
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Namephenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1nc(CC(C)(C)C)sc1N(Cc1cccc(C#N)c1)C(=O)Oc1ccccc1
InChIInChI=1S/C24H25N3O2S/c1-17-22(30-21(26-17)14-24(2,3)4)27(16-19-10-8-9-18(13-19)15-25)23(28)29-20-11-6-5-7-12-20/h5-13H,14,16H2,1-4H3
InChIKeyIUHKEWHZZBHLPU-UHFFFAOYSA-N
XLogP6.12
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide
CID 139964342
methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate
CID 139964347
2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
CID 79268938
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 60599809
2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide
CID 15115334
3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160928927
3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
CID 62968644
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[[[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983079

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 139964339) is phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate is Cc1nc(CC(C)(C)C)sc1N(Cc1cccc(C#N)c1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is IUHKEWHZZBHLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-17-22(30-21(26-17)14-24(2,3)4)27(16-19-10-8-9-18(13-19)15-25)23(28)29-20-11-6-5-7-12-20/h5-13H,14,16H2,1-4H3.
What are the key properties of phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 419.55 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 139964339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).