(3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid

C19H22N4O3S — CID 118980847

IUPAC(3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C19H22N4O3S/c24-17(14-6-9-23(11-14)19(25)26)21-18-20-15-7-8-22(12-16(15)27-18)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,25,26)(H,20,21,24)/t14-/m0/s1
InChIKeyALORRKFGEJRREJ-AWEZNQCLSA-N
MW386.48 g/mol
LogP2.64
Rot. Bonds4

About (3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid

(3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 118980847) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is (3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID118980847
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name(3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C19H22N4O3S/c24-17(14-6-9-23(11-14)19(25)26)21-18-20-15-7-8-22(12-16(15)27-18)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,25,26)(H,20,21,24)/t14-/m0/s1
InChIKeyALORRKFGEJRREJ-AWEZNQCLSA-N
XLogP2.64
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 112794446
(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide
CID 158976642
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-phenylacetamide;hydrochloride
CID 44827183
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide
CID 2388197
N-[5-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531360
methyl 4-[[2-(cyclopropanecarbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methyl]benzoate
CID 90525792
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)butanamide
CID 17453392
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-phenylpentanamide
CID 18291151
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-methylpyrazine-2-carboxamide
CID 18074462
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089615
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)furan-3-carboxamide
CID 17455381
2-amino-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-phenylpropanamide
CID 119828595

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 118980847) is (3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ALORRKFGEJRREJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O3S/c24-17(14-6-9-23(11-14)19(25)26)21-18-20-15-7-8-22(12-16(15)27-18)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,25,26)(H,20,21,24)/t14-/m0/s1.
What are the key properties of (3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 386.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118980847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).