2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid

C21H26N4O3S — CID 70876283

IUPAC2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)c1cccc2c1CN(c1nc(C(=O)O)c(CCCN3CCCC3)s1)CC2
InChIInChI=1S/C21H26N4O3S/c22-19(26)15-6-3-5-14-8-12-25(13-16(14)15)21-23-18(20(27)28)17(29-21)7-4-11-24-9-1-2-10-24/h3,5-6H,1-2,4,7-13H2,(H2,22,26)(H,27,28)
InChIKeySYEDUEPTUHDHFS-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.53
Rot. Bonds7

About 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid

2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 70876283) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid
PubChem CID70876283
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)c1cccc2c1CN(c1nc(C(=O)O)c(CCCN3CCCC3)s1)CC2
InChIInChI=1S/C21H26N4O3S/c22-19(26)15-6-3-5-14-8-12-25(13-16(14)15)21-23-18(20(27)28)17(29-21)7-4-11-24-9-1-2-10-24/h3,5-6H,1-2,4,7-13H2,(H2,22,26)(H,27,28)
InChIKeySYEDUEPTUHDHFS-UHFFFAOYSA-N
XLogP2.53
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 70876129
ethyl 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate
CID 163808094
2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 161001032
5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 149031316
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 46836304
ethane;methanesulfonamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide;5-methyl-2-[8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 161033414
2-[8-(2,3-dihydro-1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-fluoro-4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 155630425
methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
CID 167519678
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 131976262
2-(2-pyrrolidin-1-ylethyl)benzene-1,3-dicarboxamide
CID 69180819
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
CID 88858111
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-[6-[3-[2-[2-(3-methylpentan-2-yl)cyclopropyl]morpholin-4-yl]propoxy]naphthalen-2-yl]ethyl]-1,3-thiazole-4-carboxylic acid
CID 91048161

Frequently Asked Questions

What is the IUPAC name of 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid (CID 70876283) is 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid is NC(=O)c1cccc2c1CN(c1nc(C(=O)O)c(CCCN3CCCC3)s1)CC2.
What is the InChIKey of 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is SYEDUEPTUHDHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c22-19(26)15-6-3-5-14-8-12-25(13-16(14)15)21-23-18(20(27)28)17(29-21)7-4-11-24-9-1-2-10-24/h3,5-6H,1-2,4,7-13H2,(H2,22,26)(H,27,28).
What are the key properties of 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid?
2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70876283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).