N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

C21H17ClN4O2S — CID 86945118

IUPACN-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCCN1C(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C21H17ClN4O2S/c22-13-7-8-14-12(10-13)11-16(23-14)20(28)26-9-3-5-17(26)19(27)25-21-24-15-4-1-2-6-18(15)29-21/h1-2,4,6-8,10-11,17,23H,3,5,9H2,(H,24,25,27)
InChIKeyUOBGVYUJJATUGH-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.67
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 86945118) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID86945118
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCCN1C(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C21H17ClN4O2S/c22-13-7-8-14-12(10-13)11-16(23-14)20(28)26-9-3-5-17(26)19(27)25-21-24-15-4-1-2-6-18(15)29-21/h1-2,4,6-8,10-11,17,23H,3,5,9H2,(H,24,25,27)
InChIKeyUOBGVYUJJATUGH-UHFFFAOYSA-N
XLogP4.67
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 86928151
N-(2-benzamido-1,3-benzothiazol-6-yl)-5-chloro-1H-indole-2-carboxamide
CID 46290900
N-(1,3-benzothiazol-2-yl)-1H-indole-2-carboxamide
CID 43397690
N-(1,3-benzothiazol-2-yl)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 86882394
(5-chloro-1H-indol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 91649902
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-(1,3-benzothiazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 86888811
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-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 71898227
N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 75218835

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 86945118) is N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is O=C(Nc1nc2ccccc2s1)C1CCCN1C(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is UOBGVYUJJATUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c22-13-7-8-14-12(10-13)11-16(23-14)20(28)26-9-3-5-17(26)19(27)25-21-24-15-4-1-2-6-18(15)29-21/h1-2,4,6-8,10-11,17,23H,3,5,9H2,(H,24,25,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 86945118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).