2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

C22H26N4O2S — CID 22634424

IUPAC2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCCCCNC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2s1
InChIInChI=1S/C22H26N4O2S/c1-5-6-9-23-21(28)26-22-24-17-8-7-16(12-18(17)29-22)20(27)25-19-14(3)10-13(2)11-15(19)4/h7-8,10-12H,5-6,9H2,1-4H3,(H,25,27)(H2,23,24,26,28)
InChIKeyHBPMXCDREHTURR-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.40
Rot. Bonds6

About 2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634424) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634424
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCCCCNC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2s1
InChIInChI=1S/C22H26N4O2S/c1-5-6-9-23-21(28)26-22-24-17-8-7-16(12-18(17)29-22)20(27)25-19-14(3)10-13(2)11-15(19)4/h7-8,10-12H,5-6,9H2,1-4H3,(H,25,27)(H2,23,24,26,28)
InChIKeyHBPMXCDREHTURR-UHFFFAOYSA-N
XLogP5.40
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benzamide, N-2-benzothiazolyl-4-nitro-
CID 215271
Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-Benzothiazol-2-yl-benzamide
CID 689669
Benzamide, N-2-benzothiazolyl-4-fluoro-
CID 749175
N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
6-N-(2-chloro-6-methylphenyl)-2-N-cyclopropane-1,3-benzothiazole-2,6-dicarboxamide
CID 17960401
2-[(4-Methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143527
N-methyl-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143529
N,N-dimethyl-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143530
N-[2-(dimethylamino)ethyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44143531
4-{2-Amino-4-Methyl-3-[2-(Methylamino)-1,3-Benzothiazol-6-Yl]benzoyl}-1-Methyl-2,5-Diphenyl-1,2-Dihydro-3h-Pyrazol-3-One
CID 86583044
2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 24864042

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634424) is 2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is CCCCNC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2s1.
What is the InChIKey of 2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is HBPMXCDREHTURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-5-6-9-23-21(28)26-22-24-17-8-7-16(12-18(17)29-22)20(27)25-19-14(3)10-13(2)11-15(19)4/h7-8,10-12H,5-6,9H2,1-4H3,(H,25,27)(H2,23,24,26,28).
What are the key properties of 2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).