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

C22H21N3O2S — CID 22634131

IUPAC2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESC#CCCC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2s1
InChIInChI=1S/C22H21N3O2S/c1-5-6-7-19(26)24-22-23-17-9-8-16(12-18(17)28-22)21(27)25-20-14(3)10-13(2)11-15(20)4/h1,8-12H,6-7H2,2-4H3,(H,25,27)(H,23,24,26)
InChIKeyYJMXUJIQLRFCMD-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.83
Rot. Bonds5

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

2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634131) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634131
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESC#CCCC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2s1
InChIInChI=1S/C22H21N3O2S/c1-5-6-7-19(26)24-22-23-17-9-8-16(12-18(17)28-22)21(27)25-20-14(3)10-13(2)11-15(20)4/h1,8-12H,6-7H2,2-4H3,(H,25,27)(H,23,24,26)
InChIKeyYJMXUJIQLRFCMD-UHFFFAOYSA-N
XLogP4.83
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634325
2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634262
N-[6-[(2,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]-N',N'-dimethylbutanediamide
CID 22634317
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634333
N-(2-chloro-6-methylphenyl)-2-(hexanoylamino)-1,3-benzothiazole-6-carboxamide
CID 22634194
2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634534
2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634502
2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634228
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
N-(2-chloro-6-methylphenyl)-2-[[2-(1-methylpyrrol-2-yl)acetyl]amino]-1,3-benzothiazole-6-carboxamide
CID 22634136
3-acetamido-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 46484893
tert-butyl N-chloro-N-[6-[(2,4,6-trimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57128842

Frequently Asked Questions

What is the IUPAC name of 2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634131) is 2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is C#CCCC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2s1.
What is the InChIKey of 2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is YJMXUJIQLRFCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-5-6-7-19(26)24-22-23-17-9-8-16(12-18(17)28-22)21(27)25-20-14(3)10-13(2)11-15(20)4/h1,8-12H,6-7H2,2-4H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).