N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide

C20H17F2N3O2S — CID 166871319

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2c(F)cc(F)cc2s1)C1CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C20H17F2N3O2S/c21-14-9-15(22)18-16(10-14)28-20(23-18)24-19(27)13-6-7-25(11-13)17(26)8-12-4-2-1-3-5-12/h1-5,9-10,13H,6-8,11H2,(H,23,24,27)
InChIKeyPBVIBGPMLSNDDQ-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.60
Rot. Bonds4

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide (PubChem CID 166871319) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
PubChem CID166871319
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1nc2c(F)cc(F)cc2s1)C1CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C20H17F2N3O2S/c21-14-9-15(22)18-16(10-14)28-20(23-18)24-19(27)13-6-7-25(11-13)17(26)8-12-4-2-1-3-5-12/h1-5,9-10,13H,6-8,11H2,(H,23,24,27)
InChIKeyPBVIBGPMLSNDDQ-UHFFFAOYSA-N
XLogP3.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide
CID 171529930
3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 177079734
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylpiperidine-3-carboxamide
CID 162345703
(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 168899979
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 177079634
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55628957
5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid
CID 177079711
2-[[(3S)-1-(2-phenylacetyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 176713328
methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate
CID 171529837
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55606343
4-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 43989038
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 171529970

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide (CID 166871319) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide is O=C(Nc1nc2c(F)cc(F)cc2s1)C1CCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide?
The InChIKey is PBVIBGPMLSNDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c21-14-9-15(22)18-16(10-14)28-20(23-18)24-19(27)13-6-7-25(11-13)17(26)8-12-4-2-1-3-5-12/h1-5,9-10,13H,6-8,11H2,(H,23,24,27).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 166871319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).