tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate

C23H27N5O4S — CID 91443709

IUPACtert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESCOc1cncc(-c2ccc3nc(NC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)sc3c2)c1
InChIInChI=1S/C23H27N5O4S/c1-23(2,3)32-22(30)28-9-7-27(8-10-28)21(29)26-20-25-18-6-5-15(12-19(18)33-20)16-11-17(31-4)14-24-13-16/h5-6,11-14H,7-10H2,1-4H3,(H,25,26,29)
InChIKeyZTBIAFIIQQSSGM-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.45
Rot. Bonds3

About tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate (PubChem CID 91443709) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate
PubChem CID91443709
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Nametert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESCOc1cncc(-c2ccc3nc(NC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)sc3c2)c1
InChIInChI=1S/C23H27N5O4S/c1-23(2,3)32-22(30)28-9-7-27(8-10-28)21(29)26-20-25-18-6-5-15(12-19(18)33-20)16-11-17(31-4)14-24-13-16/h5-6,11-14H,7-10H2,1-4H3,(H,25,26,29)
InChIKeyZTBIAFIIQQSSGM-UHFFFAOYSA-N
XLogP4.45
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 89034226
1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 89034231
6-(5-methoxy-3-pyridinyl)-1,3-benzothiazole-2-carbaldehyde
CID 122447509
N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354315
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide
CID 89034241
N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide
CID 87111156
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762
N-(6-methoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044853
tert-butyl 4-[[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 166555050
4-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 88910072
N-(4-butylphenyl)-6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-amine
CID 88563814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate (CID 91443709) is tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate is COc1cncc(-c2ccc3nc(NC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)sc3c2)c1.
What is the InChIKey of tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is ZTBIAFIIQQSSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-23(2,3)32-22(30)28-9-7-27(8-10-28)21(29)26-20-25-18-6-5-15(12-19(18)33-20)16-11-17(31-4)14-24-13-16/h5-6,11-14H,7-10H2,1-4H3,(H,25,26,29).
What are the key properties of tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 469.57 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 91443709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).