N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide

C24H22N4O5S — CID 46325858

IUPACN-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1cc(NC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc(OC)c1OC
InChIInChI=1S/C24H22N4O5S/c1-31-18-11-16(12-19(32-2)21(18)33-3)26-23(30)25-15-9-10-17-20(13-15)34-24(27-17)28-22(29)14-7-5-4-6-8-14/h4-13H,1-3H3,(H2,25,26,30)(H,27,28,29)
InChIKeyZEHPZHKNCOJNLW-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.22
Rot. Bonds7

About N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide

N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 46325858) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
PubChem CID46325858
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC NameN-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1cc(NC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc(OC)c1OC
InChIInChI=1S/C24H22N4O5S/c1-31-18-11-16(12-19(32-2)21(18)33-3)26-23(30)25-15-9-10-17-20(13-15)34-24(27-17)28-22(29)14-7-5-4-6-8-14/h4-13H,1-3H3,(H2,25,26,30)(H,27,28,29)
InChIKeyZEHPZHKNCOJNLW-UHFFFAOYSA-N
XLogP5.22
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5213672
N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide
CID 1120822
N-[6-[(3-fluoro-4-methylphenyl)carbamoylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326080
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-[6-(benzylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326077
N-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 2332353
2-(pyridin-2-ylamino)-N-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 117093154
N-(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)-2-methoxybenzamide
CID 46291080
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 1092938
N-[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46290872
N-(2-acetamido-1,3-benzothiazol-5-yl)-3,4,5-trimethoxybenzamide
CID 5075468
1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
CID 46382427

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide (CID 46325858) is N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide is COc1cc(NC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc(OC)c1OC.
What is the InChIKey of N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is ZEHPZHKNCOJNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-31-18-11-16(12-19(32-2)21(18)33-3)26-23(30)25-15-9-10-17-20(13-15)34-24(27-17)28-22(29)14-7-5-4-6-8-14/h4-13H,1-3H3,(H2,25,26,30)(H,27,28,29).
What are the key properties of N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide?
N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 478.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 46325858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).