N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide

C22H24N4O3S — CID 22634317

IUPACN-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide
SMILESCc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)CCC(=O)N(C)C)sc2c1
InChIInChI=1S/C22H24N4O3S/c1-13-6-5-7-14(2)20(13)25-21(29)15-8-9-16-17(12-15)30-22(23-16)24-18(27)10-11-19(28)26(3)4/h5-9,12H,10-11H2,1-4H3,(H,25,29)(H,23,24,27)
InChIKeyYKVVYCRKMDNGMS-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.97
Rot. Bonds6

About N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide

N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide (PubChem CID 22634317) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound NameN-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide
PubChem CID22634317
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide
SMILESCc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)CCC(=O)N(C)C)sc2c1
InChIInChI=1S/C22H24N4O3S/c1-13-6-5-7-14(2)20(13)25-21(29)15-8-9-16-17(12-15)30-22(23-16)24-18(27)10-11-19(28)26(3)4/h5-9,12H,10-11H2,1-4H3,(H,25,29)(H,23,24,27)
InChIKeyYKVVYCRKMDNGMS-UHFFFAOYSA-N
XLogP3.97
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
CID 22634194
2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634131
N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634136
N-(2-chloro-6-methylphenyl)-2-[(2-methylphenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634446
2-[[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
CID 22634485
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634325
N-(2-chloro-6-methylphenyl)-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-1,3-benzothiazole-6-carboxamide
CID 101339646
2-[(2-chloro-4-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634251
2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634262
2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634519
2-amino-N-(2-ethyl-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 110451251
N-(2-chloro-6-methylphenyl)-2-[(2-trimethylsilylcyclopropanecarbonyl)amino]-1,3-benzothiazole-6-carboxamide
CID 22634155

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide?
The IUPAC name of N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide (CID 22634317) is N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide.
What is the SMILES notation for N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide?
The canonical SMILES for N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide is Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)CCC(=O)N(C)C)sc2c1.
What is the InChIKey of N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide?
The InChIKey is YKVVYCRKMDNGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-13-6-5-7-14(2)20(13)25-21(29)15-8-9-16-17(12-15)30-22(23-16)24-18(27)10-11-19(28)26(3)4/h5-9,12H,10-11H2,1-4H3,(H,25,29)(H,23,24,27).
What are the key properties of N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide?
N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide has a molecular weight of 424.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 22634317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).