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N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide

C18H22N4O5S — CID 46291069

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCOc1cc(NC(=O)CCC(=O)N2CCOCC2)cc2sc(NC(C)=O)nc12
InChIInChI=1S/C18H22N4O5S/c1-11(23)19-18-21-17-13(26-2)9-12(10-14(17)28-18)20-15(24)3-4-16(25)22-5-7-27-8-6-22/h9-10H,3-8H2,1-2H3,(H,20,24)(H,19,21,23)
InChIKeyPWHVFZNPCVAKDA-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.84
Rot. Bonds6

About N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide

N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 46291069) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID46291069
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC NameN-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCOc1cc(NC(=O)CCC(=O)N2CCOCC2)cc2sc(NC(C)=O)nc12
InChIInChI=1S/C18H22N4O5S/c1-11(23)19-18-21-17-13(26-2)9-12(10-14(17)28-18)20-15(24)3-4-16(25)22-5-7-27-8-6-22/h9-10H,3-8H2,1-2H3,(H,20,24)(H,19,21,23)
InChIKeyPWHVFZNPCVAKDA-UHFFFAOYSA-N
XLogP1.84
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide (CID 46291069) is N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide is COc1cc(NC(=O)CCC(=O)N2CCOCC2)cc2sc(NC(C)=O)nc12.
What is the InChIKey of N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is PWHVFZNPCVAKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-11(23)19-18-21-17-13(26-2)9-12(10-14(17)28-18)20-15(24)3-4-16(25)22-5-7-27-8-6-22/h9-10H,3-8H2,1-2H3,(H,20,24)(H,19,21,23).
What are the key properties of N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide?
N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 406.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-4-methoxy-1,3-benzothiazol-6-yl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 46291069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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