tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate

C22H25N3O4S — CID 22634165

IUPACtert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCc1cc(CO)cc(C)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C22H25N3O4S/c1-12-8-14(11-26)9-13(2)18(12)24-19(27)15-6-7-16-17(10-15)30-20(23-16)25-21(28)29-22(3,4)5/h6-10,26H,11H2,1-5H3,(H,24,27)(H,23,25,28)
InChIKeyZNORMCPKLRFSLP-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 22634165) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID22634165
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nametert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCc1cc(CO)cc(C)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C22H25N3O4S/c1-12-8-14(11-26)9-13(2)18(12)24-19(27)15-6-7-16-17(10-15)30-20(23-16)25-21(28)29-22(3,4)5/h6-10,26H,11H2,1-5H3,(H,24,27)(H,23,25,28)
InChIKeyZNORMCPKLRFSLP-UHFFFAOYSA-N
XLogP5.00
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate (CID 22634165) is tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate is Cc1cc(CO)cc(C)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1.
What is the InChIKey of tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is ZNORMCPKLRFSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-12-8-14(11-26)9-13(2)18(12)24-19(27)15-6-7-16-17(10-15)30-20(23-16)25-21(28)29-22(3,4)5/h6-10,26H,11H2,1-5H3,(H,24,27)(H,23,25,28).
What are the key properties of tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 427.53 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 22634165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).