N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C22H27N3O2S — CID 71898227

IUPACN-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)=CC1C(C(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)C1(C)C
InChIInChI=1S/C22H27N3O2S/c1-13(2)12-14-18(22(14,3)4)20(27)25-11-7-9-16(25)19(26)24-21-23-15-8-5-6-10-17(15)28-21/h5-6,8,10,12,14,16,18H,7,9,11H2,1-4H3,(H,23,24,26)
InChIKeyVOKZOBFYXPNJPL-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.46
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 71898227) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID71898227
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)=CC1C(C(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)C1(C)C
InChIInChI=1S/C22H27N3O2S/c1-13(2)12-14-18(22(14,3)4)20(27)25-11-7-9-16(25)19(26)24-21-23-15-8-5-6-10-17(15)28-21/h5-6,8,10,12,14,16,18H,7,9,11H2,1-4H3,(H,23,24,26)
InChIKeyVOKZOBFYXPNJPL-UHFFFAOYSA-N
XLogP4.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 86928151
N-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 86888811
N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 86882394
N-(1,3-benzothiazol-2-yl)-1-[4-(4-methylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 86945128
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
N-(1,3-benzothiazol-2-yl)-1-[4-(3-methylphenoxy)butanoyl]pyrrolidine-2-carboxamide
CID 42950696
N-(1,3-benzothiazol-2-yl)-1-[2-(5-phenyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 86975262
N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
CID 87043859
N-benzo[e][1,3]benzothiazol-2-yl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55630434
N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 86945118
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 71898227) is N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is CC(C)=CC1C(C(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)C1(C)C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is VOKZOBFYXPNJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-13(2)12-14-18(22(14,3)4)20(27)25-11-7-9-16(25)19(26)24-21-23-15-8-5-6-10-17(15)28-21/h5-6,8,10,12,14,16,18H,7,9,11H2,1-4H3,(H,23,24,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71898227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).