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

C25H28N4O6S — CID 137368423

IUPAC7-[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
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)O)C(C3CCOCC3)CO4)cc2s1
InChIInChI=1S/C25H28N4O6S/c1-25(2,3)35-23(30)28-22-27-17-5-4-15(11-20(17)36-22)16-10-18-21(26-12-16)34-13-19(29(18)24(31)32)14-6-8-33-9-7-14/h4-5,10-12,14,19H,6-9,13H2,1-3H3,(H,31,32)(H,27,28,30)
InChIKeyVDMRONWMDQYHRU-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.38
Rot. Bonds3

About 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

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 (PubChem CID 137368423) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID137368423
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC Name7-[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
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)O)C(C3CCOCC3)CO4)cc2s1
InChIInChI=1S/C25H28N4O6S/c1-25(2,3)35-23(30)28-22-27-17-5-4-15(11-20(17)36-22)16-10-18-21(26-12-16)34-13-19(29(18)24(31)32)14-6-8-33-9-7-14/h4-5,10-12,14,19H,6-9,13H2,1-3H3,(H,31,32)(H,27,28,30)
InChIKeyVDMRONWMDQYHRU-UHFFFAOYSA-N
XLogP5.38
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
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-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167040577
tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate
CID 126700041
oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 154645830
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
N-[6-[6-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 59251894
tert-butyl N-[6-[(3-bromo-4-pyridinyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57412036
tert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
CID 140629224
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
CID 170948135
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 91443709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)O)C(C3CCOCC3)CO4)cc2s1.
What is the InChIKey of 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?
The InChIKey is VDMRONWMDQYHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-25(2,3)35-23(30)28-22-27-17-5-4-15(11-20(17)36-22)16-10-18-21(26-12-16)34-13-19(29(18)24(31)32)14-6-8-33-9-7-14/h4-5,10-12,14,19H,6-9,13H2,1-3H3,(H,31,32)(H,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 512.59 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137368423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).