cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C24H26N4O4S — CID 142508019

IUPACcycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCCC3)CCO4)cc2s1
InChIInChI=1S/C24H26N4O4S/c1-15(29)26-23-27-19-9-8-16(13-21(19)33-23)17-12-20-22(25-14-17)31-11-10-28(20)24(30)32-18-6-4-2-3-5-7-18/h8-9,12-14,18H,2-7,10-11H2,1H3,(H,26,27,29)
InChIKeyMMJAAEHHJQBILX-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.37
Rot. Bonds3

About cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 142508019) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Namecycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID142508019
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Namecycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCCC3)CCO4)cc2s1
InChIInChI=1S/C24H26N4O4S/c1-15(29)26-23-27-19-9-8-16(13-21(19)33-23)17-12-20-22(25-14-17)31-11-10-28(20)24(30)32-18-6-4-2-3-5-7-18/h8-9,12-14,18H,2-7,10-11H2,1H3,(H,26,27,29)
InChIKeyMMJAAEHHJQBILX-UHFFFAOYSA-N
XLogP5.37
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167040577
cyclohexyl 7-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 142507997
cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-ethyl-3-pyridinyl]carbamate
CID 134203956
(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 142508034
cyclohexyl N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]carbamate
CID 134203882
oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 154645830
cyclohexyl N-[5-(2-benzamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]carbamate
CID 134203913
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methyl-3-pyridinyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 134203953
N-[6-[6-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 59251894
N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 138533925
cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate
CID 159827142
CID 158905364
CID 158905364

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 142508019) is cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCCC3)CCO4)cc2s1.
What is the InChIKey of cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is MMJAAEHHJQBILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-15(29)26-23-27-19-9-8-16(13-21(19)33-23)17-12-20-22(25-14-17)31-11-10-28(20)24(30)32-18-6-4-2-3-5-7-18/h8-9,12-14,18H,2-7,10-11H2,1H3,(H,26,27,29).
What are the key properties of cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 142508019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).