1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

C30H31F3N4O3S — CID 59499324

IUPAC1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESO=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C30H31F3N4O3S/c31-30(32,33)40-24-11-12-26-27(21-24)41-28(34-26)35-29(38)37(16-15-36-17-19-39-20-18-36)14-13-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,21,25H,13-20H2,(H,34,35,38)
InChIKeyXAWRUXJWRYIPJC-UHFFFAOYSA-N
MW584.66 g/mol
LogP6.58
Rot. Bonds10

About 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (PubChem CID 59499324) has the molecular formula C30H31F3N4O3S and a molecular weight of 584.66 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
PubChem CID59499324
Molecular FormulaC30H31F3N4O3S
Molecular Weight584.66 g/mol
Exact Mass584.21
IUPAC Name1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESO=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C30H31F3N4O3S/c31-30(32,33)40-24-11-12-26-27(21-24)41-28(34-26)35-29(38)37(16-15-36-17-19-39-20-18-36)14-13-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,21,25H,13-20H2,(H,34,35,38)
InChIKeyXAWRUXJWRYIPJC-UHFFFAOYSA-N
XLogP6.58
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (CID 59499324) is 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The InChIKey is XAWRUXJWRYIPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3S/c31-30(32,33)40-24-11-12-26-27(21-24)41-28(34-26)35-29(38)37(16-15-36-17-19-39-20-18-36)14-13-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,21,25H,13-20H2,(H,34,35,38).
What are the key properties of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea has a molecular weight of 584.66 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 59499324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).