1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea

C17H21N5OS — CID 51080161

IUPAC1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
SMILESO=C(NCCN1CCc2ccccc2C1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C17H21N5OS/c23-16(19-17-21-20-15(24-17)13-5-6-13)18-8-10-22-9-7-12-3-1-2-4-14(12)11-22/h1-4,13H,5-11H2,(H2,18,19,21,23)
InChIKeyKUTKCYGODKHSHN-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.60
Rot. Bonds5

About 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea

1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea (PubChem CID 51080161) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
PubChem CID51080161
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
SMILESO=C(NCCN1CCc2ccccc2C1)Nc1nnc(C2CC2)s1
InChIInChI=1S/C17H21N5OS/c23-16(19-17-21-20-15(24-17)13-5-6-13)18-8-10-22-9-7-12-3-1-2-4-14(12)11-22/h1-4,13H,5-11H2,(H2,18,19,21,23)
InChIKeyKUTKCYGODKHSHN-UHFFFAOYSA-N
XLogP2.60
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea with MolForge

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824597
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 51106246
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 50744738
1-[2-(4-cyanophenoxy)ethyl]-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)urea
CID 167923716
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 30279767
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(1,2,5-thiadiazol-3-ylmethyl)urea
CID 166310944
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(2-hydroxybenzoyl)piperazine-1-carboxamide
CID 55816993
3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
CID 45214032
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 119850140
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 5154361

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea?
The IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea (CID 51080161) is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea.
What is the SMILES notation for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea?
The canonical SMILES for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea is O=C(NCCN1CCc2ccccc2C1)Nc1nnc(C2CC2)s1.
What is the InChIKey of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea?
The InChIKey is KUTKCYGODKHSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c23-16(19-17-21-20-15(24-17)13-5-6-13)18-8-10-22-9-7-12-3-1-2-4-14(12)11-22/h1-4,13H,5-11H2,(H2,18,19,21,23).
What are the key properties of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea?
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea has a molecular weight of 343.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea is sourced from PubChem (CID 51080161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).