2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid

C21H21F3N4O4S — CID 88585065

IUPAC2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc2c(s1)CC(NC(=O)C(F)(F)F)CC2)c1cccc(C2CCCN2C(=O)O)c1
InChIInChI=1S/C21H21F3N4O4S/c22-21(23,24)18(30)25-13-6-7-14-16(10-13)33-19(26-14)27-17(29)12-4-1-3-11(9-12)15-5-2-8-28(15)20(31)32/h1,3-4,9,13,15H,2,5-8,10H2,(H,25,30)(H,31,32)(H,26,27,29)
InChIKeyOEXHZYCEKJOWAO-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.75
Rot. Bonds4

About 2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid

2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid (PubChem CID 88585065) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid
PubChem CID88585065
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Name2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc2c(s1)CC(NC(=O)C(F)(F)F)CC2)c1cccc(C2CCCN2C(=O)O)c1
InChIInChI=1S/C21H21F3N4O4S/c22-21(23,24)18(30)25-13-6-7-14-16(10-13)33-19(26-14)27-17(29)12-4-1-3-11(9-12)15-5-2-8-28(15)20(31)32/h1,3-4,9,13,15H,2,5-8,10H2,(H,25,30)(H,31,32)(H,26,27,29)
InChIKeyOEXHZYCEKJOWAO-UHFFFAOYSA-N
XLogP3.75
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 88558464
N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide
CID 123452871
N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123451481
N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]benzamide
CID 88561634
N-(3-aminophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 88561509
(2S)-N-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56598843
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[4-(thiadiazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 56598445
N-[(2E,5Z)-2-cyanohepta-2,5-dien-4-ylidene]-2-[3-[(6-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123828422
3-[(2R)-1-(4-cyano-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 56597593
2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 56597901
(2R)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide
CID 88591178
N-(2-aminophenyl)-2-[3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 88561710

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid (CID 88585065) is 2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid is O=C(Nc1nc2c(s1)CC(NC(=O)C(F)(F)F)CC2)c1cccc(C2CCCN2C(=O)O)c1.
What is the InChIKey of 2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OEXHZYCEKJOWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c22-21(23,24)18(30)25-13-6-7-14-16(10-13)33-19(26-14)27-17(29)12-4-1-3-11(9-12)15-5-2-8-28(15)20(31)32/h1,3-4,9,13,15H,2,5-8,10H2,(H,25,30)(H,31,32)(H,26,27,29).
What are the key properties of 2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid?
2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 482.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 88585065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).