oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate

C25H27N5O4S — CID 142507970

IUPACoxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate
SMILESCN1CCN(C(=O)OC2CCOCC2)c2cc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cnc21
InChIInChI=1S/C25H27N5O4S/c1-29-8-9-30(25(32)34-18-6-10-33-11-7-18)20-12-17(14-26-22(20)29)16-4-5-19-21(13-16)35-24(27-19)28-23(31)15-2-3-15/h4-5,12-15,18H,2-3,6-11H2,1H3,(H,27,28,31)
InChIKeyAZFVVCOWPXSFBP-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.28
Rot. Bonds4

About oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate

oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate (PubChem CID 142507970) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate
PubChem CID142507970
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Nameoxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate
SMILESCN1CCN(C(=O)OC2CCOCC2)c2cc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cnc21
InChIInChI=1S/C25H27N5O4S/c1-29-8-9-30(25(32)34-18-6-10-33-11-7-18)20-12-17(14-26-22(20)29)16-4-5-19-21(13-16)35-24(27-19)28-23(31)15-2-3-15/h4-5,12-15,18H,2-3,6-11H2,1H3,(H,27,28,31)
InChIKeyAZFVVCOWPXSFBP-UHFFFAOYSA-N
XLogP4.28
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate?
The IUPAC name of oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate (CID 142507970) is oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate?
The canonical SMILES for oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate is CN1CCN(C(=O)OC2CCOCC2)c2cc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cnc21.
What is the InChIKey of oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate?
The InChIKey is AZFVVCOWPXSFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-29-8-9-30(25(32)34-18-6-10-33-11-7-18)20-12-17(14-26-22(20)29)16-4-5-19-21(13-16)35-24(27-19)28-23(31)15-2-3-15/h4-5,12-15,18H,2-3,6-11H2,1H3,(H,27,28,31).
What are the key properties of oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate?
oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 7-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carboxylate is sourced from PubChem (CID 142507970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).