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

C24H23ClN4OS — CID 121364769

IUPAC1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-5-ylurea
SMILESCC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2cccc3cnccc23)s1
InChIInChI=1S/C24H23ClN4OS/c1-24(2,3)22-29-21(15-6-4-8-17(25)12-15)20(31-22)14-27-23(30)28-19-9-5-7-16-13-26-11-10-18(16)19/h4-13H,14H2,1-3H3,(H2,27,28,30)
InChIKeyMFWMHUIIVYTFQJ-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-5-ylurea

1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 121364769) 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-5-ylurea.

Molecular Properties

Compound Name1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-5-ylurea
PubChem CID121364769
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-5-ylurea
SMILESCC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2cccc3cnccc23)s1
InChIInChI=1S/C24H23ClN4OS/c1-24(2,3)22-29-21(15-6-4-8-17(25)12-15)20(31-22)14-27-23(30)28-19-9-5-7-16-13-26-11-10-18(16)19/h4-13H,14H2,1-3H3,(H2,27,28,30)
InChIKeyMFWMHUIIVYTFQJ-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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-5-ylurea (CID 121364769) is 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-5-ylurea is CC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2cccc3cnccc23)s1.
What is the InChIKey of 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is MFWMHUIIVYTFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c1-24(2,3)22-29-21(15-6-4-8-17(25)12-15)20(31-22)14-27-23(30)28-19-9-5-7-16-13-26-11-10-18(16)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-5-ylurea?
1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-isoquinolin-5-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-5-ylurea is sourced from PubChem (CID 121364769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).