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

C21H22N4O2S — CID 22634103

IUPAC2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC4CC4)sc3c2)c(C)c1
InChIInChI=1S/C21H22N4O2S/c1-11-8-12(2)18(13(3)9-11)24-19(26)14-4-7-16-17(10-14)28-21(23-16)25-20(27)22-15-5-6-15/h4,7-10,15H,5-6H2,1-3H3,(H,24,26)(H2,22,23,25,27)
InChIKeyZAQZSJOKMVRFQU-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.76
Rot. Bonds4

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

2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634103) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634103
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC4CC4)sc3c2)c(C)c1
InChIInChI=1S/C21H22N4O2S/c1-11-8-12(2)18(13(3)9-11)24-19(26)14-4-7-16-17(10-14)28-21(23-16)25-20(27)22-15-5-6-15/h4,7-10,15H,5-6H2,1-3H3,(H,24,26)(H2,22,23,25,27)
InChIKeyZAQZSJOKMVRFQU-UHFFFAOYSA-N
XLogP4.76
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634103) is 2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC4CC4)sc3c2)c(C)c1.
What is the InChIKey of 2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZAQZSJOKMVRFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-11-8-12(2)18(13(3)9-11)24-19(26)14-4-7-16-17(10-14)28-21(23-16)25-20(27)22-15-5-6-15/h4,7-10,15H,5-6H2,1-3H3,(H,24,26)(H2,22,23,25,27).
What are the key properties of 2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).