1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea

C22H30N4O3S — CID 86896109

About 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea

1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea (PubChem CID 86896109) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea.

Molecular Properties

• Compound Name: 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea
• PubChem CID: 86896109
• Molecular Formula: C22H30N4O3S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.20
• IUPAC Name: 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea
• SMILES: Cc1nc(C)c(C(C)N(C)C(=O)NCC(C(=O)N2CCOCC2)c2ccccc2)s1
• InChI: InChI=1S/C22H30N4O3S/c1-15-20(30-17(3)24-15)16(2)25(4)22(28)23-14-19(18-8-6-5-7-9-18)21(27)26-10-12-29-13-11-26/h5-9,16,19H,10-14H2,1-4H3,(H,23,28)
• InChIKey: DQLNBKKABITCAS-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea?

The IUPAC name of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea (CID 86896109) is 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea.

What is the SMILES notation for 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea?

The canonical SMILES for 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea is Cc1nc(C)c(C(C)N(C)C(=O)NCC(C(=O)N2CCOCC2)c2ccccc2)s1.

What is the InChIKey of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea?

The InChIKey is DQLNBKKABITCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-15-20(30-17(3)24-15)16(2)25(4)22(28)23-14-19(18-8-6-5-7-9-18)21(27)26-10-12-29-13-11-26/h5-9,16,19H,10-14H2,1-4H3,(H,23,28).

What are the key properties of 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea?

1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea has a molecular weight of 430.57 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea is sourced from PubChem (CID 86896109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).