N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

C23H25N3O2S — CID 60527240

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCCN4C(=O)C(C)C)cc3)sc2c1
InChIInChI=1S/C23H25N3O2S/c1-14(2)23(28)26-12-4-5-19(26)21(27)24-17-9-7-16(8-10-17)22-25-18-11-6-15(3)13-20(18)29-22/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,24,27)
InChIKeyZMFPZSUUNSRRMQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.86
Rot. Bonds4

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 60527240) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID60527240
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCCN4C(=O)C(C)C)cc3)sc2c1
InChIInChI=1S/C23H25N3O2S/c1-14(2)23(28)26-12-4-5-19(26)21(27)24-17-9-7-16(8-10-17)22-25-18-11-6-15(3)13-20(18)29-22/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,24,27)
InChIKeyZMFPZSUUNSRRMQ-UHFFFAOYSA-N
XLogP4.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6134953
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 16830853
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235935
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235936
cis-(1R,2S)-2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 11860910
2-(2-ethylpiperidin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide
CID 108523560
N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 24561247
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
(1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 25418593
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16828872
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 108504654
1-(4-fluorophenyl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16861454

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 60527240) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4CCCN4C(=O)C(C)C)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is ZMFPZSUUNSRRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-14(2)23(28)26-12-4-5-19(26)21(27)24-17-9-7-16(8-10-17)22-25-18-11-6-15(3)13-20(18)29-22/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 60527240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).