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

C22H24N4O3S — CID 167040577

IUPACcyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCNc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCC3)CCO4)cc2s1
InChIInChI=1S/C22H24N4O3S/c1-23-21-25-17-8-7-14(12-19(17)30-21)15-11-18-20(24-13-15)28-10-9-26(18)22(27)29-16-5-3-2-4-6-16/h7-8,11-13,16H,2-6,9-10H2,1H3,(H,23,25)
InChIKeyGXTBRNPUEIMEOI-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.07
Rot. Bonds3

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

cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 167040577) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID167040577
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Namecyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCNc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCC3)CCO4)cc2s1
InChIInChI=1S/C22H24N4O3S/c1-23-21-25-17-8-7-14(12-19(17)30-21)15-11-18-20(24-13-15)28-10-9-26(18)22(27)29-16-5-3-2-4-6-16/h7-8,11-13,16H,2-6,9-10H2,1H3,(H,23,25)
InChIKeyGXTBRNPUEIMEOI-UHFFFAOYSA-N
XLogP5.07
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 142508019
cyclohexyl 7-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 142507997
(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-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-ethyl-3-pyridinyl]carbamate
CID 134203956
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
cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate
CID 159827142
7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]-2-(oxan-4-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 137368423
oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 137368395
cyclohexyl N-[6-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]carbamate
CID 134203882
CID 158371155
CID 158371155
CID 158905364
CID 158905364

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 167040577) is cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CNc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCCCC3)CCO4)cc2s1.
What is the InChIKey of cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is GXTBRNPUEIMEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-23-21-25-17-8-7-14(12-19(17)30-21)15-11-18-20(24-13-15)28-10-9-26(18)22(27)29-16-5-3-2-4-6-16/h7-8,11-13,16H,2-6,9-10H2,1H3,(H,23,25).
What are the key properties of cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 167040577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).