(5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C25H26N6O4S — CID 66954528

IUPAC(5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESCOc1ccc2ncnc(N3CCN(C[C@H]4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)CC3)c2c1
InChIInChI=1S/C25H26N6O4S/c1-34-17-3-4-20-19(11-17)24(27-15-26-20)30-8-6-29(7-9-30)12-18-13-31(25(33)35-18)16-2-5-22-21(10-16)28-23(32)14-36-22/h2-5,10-11,15,18H,6-9,12-14H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyCPSPKCVDWQLXOG-SFHVURJKSA-N
MW506.59 g/mol
LogP2.83
Rot. Bonds5

About (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

(5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 66954528) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
PubChem CID66954528
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC Name(5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESCOc1ccc2ncnc(N3CCN(C[C@H]4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)CC3)c2c1
InChIInChI=1S/C25H26N6O4S/c1-34-17-3-4-20-19(11-17)24(27-15-26-20)30-8-6-29(7-9-30)12-18-13-31(25(33)35-18)16-2-5-22-21(10-16)28-23(32)14-36-22/h2-5,10-11,15,18H,6-9,12-14H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyCPSPKCVDWQLXOG-SFHVURJKSA-N
XLogP2.83
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 66954528) is (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is COc1ccc2ncnc(N3CCN(C[C@H]4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)CC3)c2c1.
What is the InChIKey of (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The InChIKey is CPSPKCVDWQLXOG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-34-17-3-4-20-19(11-17)24(27-15-26-20)30-8-6-29(7-9-30)12-18-13-31(25(33)35-18)16-2-5-22-21(10-16)28-23(32)14-36-22/h2-5,10-11,15,18H,6-9,12-14H2,1H3,(H,28,32)/t18-/m0/s1.
What are the key properties of (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
(5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 506.59 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 66954528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).