N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide

C20H22N4O5S2 — CID 46325654

IUPACN-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)c3nc(NC(=O)CC)sc3c2)cc1
InChIInChI=1S/C20H22N4O5S2/c1-4-17(25)21-12-6-8-14(9-7-12)31(27,28)24-13-10-15(29-3)19-16(11-13)30-20(23-19)22-18(26)5-2/h6-11,24H,4-5H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyDQKUYVVYYOQNPG-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.80
Rot. Bonds8

About N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide

N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide (PubChem CID 46325654) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide
PubChem CID46325654
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC NameN-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)c3nc(NC(=O)CC)sc3c2)cc1
InChIInChI=1S/C20H22N4O5S2/c1-4-17(25)21-12-6-8-14(9-7-12)31(27,28)24-13-10-15(29-3)19-16(11-13)30-20(23-19)22-18(26)5-2/h6-11,24H,4-5H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyDQKUYVVYYOQNPG-UHFFFAOYSA-N
XLogP3.80
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide with MolForge

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Related Compounds

N-[4-methoxy-6-[(4-propan-2-ylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325650
N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325536
N-[6-[(4-ethylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325555
N-[6-[(4-acetylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325564
N-[6-[(4-ethoxyphenyl)sulfonylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46325720
N-[4-methoxy-6-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325696
N-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971843
N-[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]cyclohexanecarboxamide
CID 46291026
N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
CID 46325998
N-[6-[(3,4-difluorophenyl)sulfonylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46325722
N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
CID 46325992
N-[6-[(2,5-dimethylphenyl)sulfonylamino]-4-methoxy-1,3-benzothiazol-2-yl]acetamide
CID 46325673

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide?
The IUPAC name of N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide (CID 46325654) is N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)c3nc(NC(=O)CC)sc3c2)cc1.
What is the InChIKey of N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide?
The InChIKey is DQKUYVVYYOQNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-4-17(25)21-12-6-8-14(9-7-12)31(27,28)24-13-10-15(29-3)19-16(11-13)30-20(23-19)22-18(26)5-2/h6-11,24H,4-5H2,1-3H3,(H,21,25)(H,22,23,26).
What are the key properties of N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide?
N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide has a molecular weight of 462.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-methoxy-2-(propanoylamino)-1,3-benzothiazol-6-yl]sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 46325654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).