1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H23N3O3S — CID 122093933

IUPAC1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2nc3c(s2)CCCC3(C)C)C1
InChIInChI=1S/C16H23N3O3S/c1-15(2)6-4-5-10-11(15)17-13(23-10)18-14(22)19-8-7-16(3,9-19)12(20)21/h4-9H2,1-3H3,(H,20,21)(H,17,18,22)
InChIKeyHJYBTJBSWQCROB-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.09
Rot. Bonds2

About 1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122093933) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122093933
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2nc3c(s2)CCCC3(C)C)C1
InChIInChI=1S/C16H23N3O3S/c1-15(2)6-4-5-10-11(15)17-13(23-10)18-14(22)19-8-7-16(3,9-19)12(20)21/h4-9H2,1-3H3,(H,20,21)(H,17,18,22)
InChIKeyHJYBTJBSWQCROB-UHFFFAOYSA-N
XLogP3.09
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124108
3-methyl-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074778
3-methyl-1-(thiatriazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 114913385
3-methyl-1-(1,3-thiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63138087
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093547
3-methyl-1-[[5-(oxan-4-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094745
3-methyl-1-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095095
1-[[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091979
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122094681
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
3-methyl-1-[[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086847
N-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-8-oxo-1,3,4,7-tetrahydro-2,7-naphthyridine-2-carboxamide
CID 128859088

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122093933) is 1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2nc3c(s2)CCCC3(C)C)C1.
What is the InChIKey of 1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HJYBTJBSWQCROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-15(2)6-4-5-10-11(15)17-13(23-10)18-14(22)19-8-7-16(3,9-19)12(20)21/h4-9H2,1-3H3,(H,20,21)(H,17,18,22).
What are the key properties of 1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 337.45 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122093933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).