1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

C20H16ClN5OS — CID 133295986

IUPAC1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESN#Cc1c(Cl)nsc1N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H16ClN5OS/c21-18-16(11-22)19(28-25-18)26-10-9-15-13(12-26)5-4-8-17(15)24-20(27)23-14-6-2-1-3-7-14/h1-8H,9-10,12H2,(H2,23,24,27)
InChIKeyQWGCUAZNTXNZOI-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.87
Rot. Bonds3

About 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 133295986) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID133295986
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC Name1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESN#Cc1c(Cl)nsc1N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H16ClN5OS/c21-18-16(11-22)19(28-25-18)26-10-9-15-13(12-26)5-4-8-17(15)24-20(27)23-14-6-2-1-3-7-14/h1-8H,9-10,12H2,(H2,23,24,27)
InChIKeyQWGCUAZNTXNZOI-UHFFFAOYSA-N
XLogP4.87
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea with MolForge

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Related Compounds

1-[2-(3-cyanopyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295945
1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133457938
1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295955
1-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295939
1-[2-(4-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133309464
1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 133457931
1-phenyl-3-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 133295984
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295953
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 133295986) is 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is N#Cc1c(Cl)nsc1N1CCc2c(cccc2NC(=O)Nc2ccccc2)C1.
What is the InChIKey of 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is QWGCUAZNTXNZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c21-18-16(11-22)19(28-25-18)26-10-9-15-13(12-26)5-4-8-17(15)24-20(27)23-14-6-2-1-3-7-14/h1-8H,9-10,12H2,(H2,23,24,27).
What are the key properties of 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 409.90 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-cyano-1,2-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 133295986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).