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

C24H22N4O2S — CID 46325926

IUPACN-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
SMILESCCc1ccc(NC(=O)Nc2cc(C)c3nc(NC(=O)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C24H22N4O2S/c1-3-16-9-11-18(12-10-16)25-23(30)26-19-13-15(2)21-20(14-19)31-24(27-21)28-22(29)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H2,25,26,30)(H,27,28,29)
InChIKeyLYAUIURGQKKMQE-UHFFFAOYSA-N
MW430.53 g/mol
LogP6.06
Rot. Bonds5

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

N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide (PubChem CID 46325926) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
PubChem CID46325926
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
SMILESCCc1ccc(NC(=O)Nc2cc(C)c3nc(NC(=O)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C24H22N4O2S/c1-3-16-9-11-18(12-10-16)25-23(30)26-19-13-15(2)21-20(14-19)31-24(27-21)28-22(29)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H2,25,26,30)(H,27,28,29)
InChIKeyLYAUIURGQKKMQE-UHFFFAOYSA-N
XLogP6.06
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46291137
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
CID 46325897
N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-4-ethylbenzamide
CID 91680418
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
N-[6-[(3-fluoro-4-methylphenyl)carbamoylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326080
ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate
CID 46326065
N-[6-(benzylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326077
N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325883
N-[6-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325627
N-(4-ethylphenyl)benzamide
CID 774063
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291220

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide (CID 46325926) is N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide is CCc1ccc(NC(=O)Nc2cc(C)c3nc(NC(=O)c4ccccc4)sc3c2)cc1.
What is the InChIKey of N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is LYAUIURGQKKMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-3-16-9-11-18(12-10-16)25-23(30)26-19-13-15(2)21-20(14-19)31-24(27-21)28-22(29)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H2,25,26,30)(H,27,28,29).
What are the key properties of N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide?
N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 430.53 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 46325926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).