1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea

C21H20N4O2S — CID 16897012

IUPAC1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
SMILESCc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H20N4O2S/c1-14-18(19(26)25-12-11-15-7-5-6-8-16(15)13-25)28-21(22-14)24-20(27)23-17-9-3-2-4-10-17/h2-10H,11-13H2,1H3,(H2,22,23,24,27)
InChIKeyOAQDUOLYGYJZHR-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.29
Rot. Bonds3

About 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea

1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 16897012) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
PubChem CID16897012
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
SMILESCc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H20N4O2S/c1-14-18(19(26)25-12-11-15-7-5-6-8-16(15)13-25)28-21(22-14)24-20(27)23-17-9-3-2-4-10-17/h2-10H,11-13H2,1H3,(H2,22,23,24,27)
InChIKeyOAQDUOLYGYJZHR-UHFFFAOYSA-N
XLogP4.29
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897004
1-[5-(2,3-dihydroindole-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
CID 16897319
1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897009
1-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897007
1-(3-methylphenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897133
1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
CID 16897245
1-(4-chlorophenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897556
1-(3-chlorophenyl)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897412
1-[5-(4-benzylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
CID 16897707
1-(4-chlorophenyl)-3-[5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 16897564
3,4-dihydro-1H-isoquinolin-2-yl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 30134172
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 116668339

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea (CID 16897012) is 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea is Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
The InChIKey is OAQDUOLYGYJZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-18(19(26)25-12-11-15-7-5-6-8-16(15)13-25)28-21(22-14)24-20(27)23-17-9-3-2-4-10-17/h2-10H,11-13H2,1H3,(H2,22,23,24,27).
What are the key properties of 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea?
1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 392.48 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 16897012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).