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N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide

C19H18N4O5S — CID 46325992

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

IUPACN-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2c(OC)cc(NC(=O)Nc3ccc4c(c3)OCO4)cc2s1
InChIInChI=1S/C19H18N4O5S/c1-3-16(24)22-19-23-17-14(26-2)7-11(8-15(17)29-19)21-18(25)20-10-4-5-12-13(6-10)28-9-27-12/h4-8H,3,9H2,1-2H3,(H2,20,21,25)(H,22,23,24)
InChIKeySRSVDRUFBYISDZ-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.03
Rot. Bonds5

About N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide

N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide (PubChem CID 46325992) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
PubChem CID46325992
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2c(OC)cc(NC(=O)Nc3ccc4c(c3)OCO4)cc2s1
InChIInChI=1S/C19H18N4O5S/c1-3-16(24)22-19-23-17-14(26-2)7-11(8-15(17)29-19)21-18(25)20-10-4-5-12-13(6-10)28-9-27-12/h4-8H,3,9H2,1-2H3,(H2,20,21,25)(H,22,23,24)
InChIKeySRSVDRUFBYISDZ-UHFFFAOYSA-N
XLogP4.03
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide (CID 46325992) is N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide is CCC(=O)Nc1nc2c(OC)cc(NC(=O)Nc3ccc4c(c3)OCO4)cc2s1.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is SRSVDRUFBYISDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-3-16(24)22-19-23-17-14(26-2)7-11(8-15(17)29-19)21-18(25)20-10-4-5-12-13(6-10)28-9-27-12/h4-8H,3,9H2,1-2H3,(H2,20,21,25)(H,22,23,24).
What are the key properties of N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide?
N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 414.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 46325992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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