1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea

C24H23ClN4OS — CID 121364850

IUPAC1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea
SMILESCC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc3cnccc3c2)s1
InChIInChI=1S/C24H23ClN4OS/c1-24(2,3)22-29-21(16-5-4-6-18(25)11-16)20(31-22)14-27-23(30)28-19-8-7-17-13-26-10-9-15(17)12-19/h4-13H,14H2,1-3H3,(H2,27,28,30)
InChIKeyCESIWDZJZGCZJJ-UHFFFAOYSA-N
MW451.00 g/mol
LogP6.63
Rot. Bonds4

About 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea

1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea (PubChem CID 121364850) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea.

Molecular Properties

Compound Name1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea
PubChem CID121364850
Molecular FormulaC24H23ClN4OS
Molecular Weight451.00 g/mol
Exact Mass450.13
IUPAC Name1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea
SMILESCC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc3cnccc3c2)s1
InChIInChI=1S/C24H23ClN4OS/c1-24(2,3)22-29-21(16-5-4-6-18(25)11-16)20(31-22)14-27-23(30)28-19-8-7-17-13-26-10-9-15(17)12-19/h4-13H,14H2,1-3H3,(H2,27,28,30)
InChIKeyCESIWDZJZGCZJJ-UHFFFAOYSA-N
XLogP6.63
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.00
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea with MolForge

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Related Compounds

1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[6-(2-hydroxyethyl)-3-pyridinyl]urea
CID 121364835
[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methylurea
CID 142737984
N-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-[3-fluoro-4-(hydroxymethyl)phenyl]propanamide
CID 121364819
1-(3-chlorophenyl)-3-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]urea
CID 108784338
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-phenylurea
CID 46344183
1-(3-chlorophenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 10020988
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
N-isoquinolin-6-yl-2-(3-methylanilino)acetamide
CID 59857964
1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874593
1-(3-chlorophenyl)-3-[(6-phenylpyrimidin-4-yl)methyl]urea
CID 122262101
N-isoquinolin-6-ylbutanamide
CID 118007953
2-(3-acetylanilino)-N-isoquinolin-6-ylacetamide
CID 59857970

Frequently Asked Questions

What is the IUPAC name of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea?
The IUPAC name of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea (CID 121364850) is 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea.
What is the SMILES notation for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea?
The canonical SMILES for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea is CC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc3cnccc3c2)s1.
What is the InChIKey of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea?
The InChIKey is CESIWDZJZGCZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c1-24(2,3)22-29-21(16-5-4-6-18(25)11-16)20(31-22)14-27-23(30)28-19-8-7-17-13-26-10-9-15(17)12-19/h4-13H,14H2,1-3H3,(H2,27,28,30).
What are the key properties of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea?
1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea has a molecular weight of 451.00 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-6-ylurea is sourced from PubChem (CID 121364850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).