2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate

C21H27N3O4S — CID 90340278

IUPAC2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate
SMILESCC(C)(C)COC(=O)N(Cc1ccc2nc(C#N)sc2c1)C(=O)OCC(C)(C)C
InChIInChI=1S/C21H27N3O4S/c1-20(2,3)12-27-18(25)24(19(26)28-13-21(4,5)6)11-14-7-8-15-16(9-14)29-17(10-22)23-15/h7-9H,11-13H2,1-6H3
InChIKeyILUDXPPOIHBXBC-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.34
Rot. Bonds4

About 2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate

2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate (PubChem CID 90340278) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate
PubChem CID90340278
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate
SMILESCC(C)(C)COC(=O)N(Cc1ccc2nc(C#N)sc2c1)C(=O)OCC(C)(C)C
InChIInChI=1S/C21H27N3O4S/c1-20(2,3)12-27-18(25)24(19(26)28-13-21(4,5)6)11-14-7-8-15-16(9-14)29-17(10-22)23-15/h7-9H,11-13H2,1-6H3
InChIKeyILUDXPPOIHBXBC-UHFFFAOYSA-N
XLogP5.34
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate (CID 90340278) is 2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate is CC(C)(C)COC(=O)N(Cc1ccc2nc(C#N)sc2c1)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate?
The InChIKey is ILUDXPPOIHBXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-20(2,3)12-27-18(25)24(19(26)28-13-21(4,5)6)11-14-7-8-15-16(9-14)29-17(10-22)23-15/h7-9H,11-13H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate?
2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate has a molecular weight of 417.53 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[(2-cyano-1,3-benzothiazol-6-yl)methyl]-N-(2,2-dimethylpropoxycarbonyl)carbamate is sourced from PubChem (CID 90340278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).