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

C22H22N4O4S — CID 70876129

IUPAC2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccncc3)s1)CC2
InChIInChI=1S/C22H22N4O4S/c23-20(27)16-4-1-3-14-8-11-26(13-17(14)16)22-25-19(21(28)29)18(31-22)5-2-12-30-15-6-9-24-10-7-15/h1,3-4,6-7,9-10H,2,5,8,11-13H2,(H2,23,27)(H,28,29)
InChIKeyVXZUDPNIRKCOKR-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.91
Rot. Bonds8

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

2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 70876129) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid
PubChem CID70876129
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid
SMILESNC(=O)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccncc3)s1)CC2
InChIInChI=1S/C22H22N4O4S/c23-20(27)16-4-1-3-14-8-11-26(13-17(14)16)22-25-19(21(28)29)18(31-22)5-2-12-30-15-6-9-24-10-7-15/h1,3-4,6-7,9-10H,2,5,8,11-13H2,(H2,23,27)(H,28,29)
InChIKeyVXZUDPNIRKCOKR-UHFFFAOYSA-N
XLogP2.91
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid (CID 70876129) is 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid is NC(=O)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccncc3)s1)CC2.
What is the InChIKey of 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is VXZUDPNIRKCOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c23-20(27)16-4-1-3-14-8-11-26(13-17(14)16)22-25-19(21(28)29)18(31-22)5-2-12-30-15-6-9-24-10-7-15/h1,3-4,6-7,9-10H,2,5,8,11-13H2,(H2,23,27)(H,28,29).
What are the key properties of 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid?
2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-pyridin-4-yloxypropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70876129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).