tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

C21H24ClN5O4S — CID 121331276

IUPACtert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)cc(-c3ncc(C(N)=O)s3)c2o1
InChIInChI=1S/C21H24ClN5O4S/c1-11-10-26(20(29)31-21(2,3)4)5-6-27(11)19-25-14-8-12(22)7-13(16(14)30-19)18-24-9-15(32-18)17(23)28/h7-9,11H,5-6,10H2,1-4H3,(H2,23,28)
InChIKeyCPRRHDILDFAJBL-UHFFFAOYSA-N
MW477.97 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 121331276) has the molecular formula C21H24ClN5O4S and a molecular weight of 477.97 g/mol. Its IUPAC name is tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID121331276
Molecular FormulaC21H24ClN5O4S
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC Nametert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)cc(-c3ncc(C(N)=O)s3)c2o1
InChIInChI=1S/C21H24ClN5O4S/c1-11-10-26(20(29)31-21(2,3)4)5-6-27(11)19-25-14-8-12(22)7-13(16(14)30-19)18-24-9-15(32-18)17(23)28/h7-9,11H,5-6,10H2,1-4H3,(H2,23,28)
InChIKeyCPRRHDILDFAJBL-UHFFFAOYSA-N
XLogP4.15
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-chloro-7-(1,2-thiazol-3-yl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331299
tert-butyl (3S)-4-[5-chloro-7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331154
tert-butyl (3S)-4-[5-chloro-7-(dimethylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331196
tert-butyl (3S)-4-(5-chloro-7-cyclopropyl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331134
tert-butyl (3S)-4-(5-chloro-7-cyano-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331086
tert-butyl 4-[5-chloro-7-(3-methoxy-2-pyridinyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331382
tert-butyl (3S)-4-[5-chloro-7-(1,3-thiazol-2-yloxy)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331168
tert-butyl 4-[7-bromo-5-chloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
CID 121331490
6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874681
tert-butyl 4-(7-bromo-5-chloro-4-methoxy-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331266
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 4-(7-bromo-5-chloro-4-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 121331276) is tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1nc2cc(Cl)cc(-c3ncc(C(N)=O)s3)c2o1.
What is the InChIKey of tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is CPRRHDILDFAJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4S/c1-11-10-26(20(29)31-21(2,3)4)5-6-27(11)19-25-14-8-12(22)7-13(16(14)30-19)18-24-9-15(32-18)17(23)28/h7-9,11H,5-6,10H2,1-4H3,(H2,23,28).
What are the key properties of tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 477.97 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(5-carbamoyl-1,3-thiazol-2-yl)-5-chloro-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).