1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea

C24H32N6O2S — CID 72721107

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCN3CCOCC3)s2)cc1
InChIInChI=1S/C24H32N6O2S/c1-17-5-7-18(8-6-17)30-21(15-20(28-30)24(2,3)4)26-22(31)27-23-25-16-19(33-23)9-10-29-11-13-32-14-12-29/h5-8,15-16H,9-14H2,1-4H3,(H2,25,26,27,31)
InChIKeyUHGSHQOTUMLQBJ-UHFFFAOYSA-N
MW468.63 g/mol
LogP4.45
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea (PubChem CID 72721107) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea
PubChem CID72721107
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCN3CCOCC3)s2)cc1
InChIInChI=1S/C24H32N6O2S/c1-17-5-7-18(8-6-17)30-21(15-20(28-30)24(2,3)4)26-22(31)27-23-25-16-19(33-23)9-10-29-11-13-32-14-12-29/h5-8,15-16H,9-14H2,1-4H3,(H2,25,26,27,31)
InChIKeyUHGSHQOTUMLQBJ-UHFFFAOYSA-N
XLogP4.45
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea (CID 72721107) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCN3CCOCC3)s2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is UHGSHQOTUMLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-17-5-7-18(8-6-17)30-21(15-20(28-30)24(2,3)4)26-22(31)27-23-25-16-19(33-23)9-10-29-11-13-32-14-12-29/h5-8,15-16H,9-14H2,1-4H3,(H2,25,26,27,31).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 468.63 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 72721107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).