N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide

C19H18ClN3O5S — CID 123278250

IUPACN-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCC(=O)N(C)c1ccc2c(c1)OCC1C(CNC(=O)c3ccc(Cl)s3)OC(=O)N21
InChIInChI=1S/C19H18ClN3O5S/c1-10(24)22(2)11-3-4-12-14(7-11)27-9-13-15(28-19(26)23(12)13)8-21-18(25)16-5-6-17(20)29-16/h3-7,13,15H,8-9H2,1-2H3,(H,21,25)
InChIKeyALTWSAAWZMFXIC-UHFFFAOYSA-N
MW435.89 g/mol
LogP2.90
Rot. Bonds4

About N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 123278250) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID123278250
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC NameN-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCC(=O)N(C)c1ccc2c(c1)OCC1C(CNC(=O)c3ccc(Cl)s3)OC(=O)N21
InChIInChI=1S/C19H18ClN3O5S/c1-10(24)22(2)11-3-4-12-14(7-11)27-9-13-15(28-19(26)23(12)13)8-21-18(25)16-5-6-17(20)29-16/h3-7,13,15H,8-9H2,1-2H3,(H,21,25)
InChIKeyALTWSAAWZMFXIC-UHFFFAOYSA-N
XLogP2.90
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 123278250) is N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide is CC(=O)N(C)c1ccc2c(c1)OCC1C(CNC(=O)c3ccc(Cl)s3)OC(=O)N21.
What is the InChIKey of N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is ALTWSAAWZMFXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c1-10(24)22(2)11-3-4-12-14(7-11)27-9-13-15(28-19(26)23(12)13)8-21-18(25)16-5-6-17(20)29-16/h3-7,13,15H,8-9H2,1-2H3,(H,21,25).
What are the key properties of N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 435.89 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 123278250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).