3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

C29H31ClN4O2S — CID 11955172

IUPAC3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C29H31ClN4O2S/c30-24-11-12-26-27(21-24)37-28(31-26)32-29(35)34(16-15-33-17-19-36-20-18-33)14-13-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,21,25H,13-20H2,(H,31,32,35)
InChIKeyRZJOMVBTCBDARA-UHFFFAOYSA-N
MW535.11 g/mol
LogP6.34
Rot. Bonds9

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

3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 11955172) has the molecular formula C29H31ClN4O2S and a molecular weight of 535.11 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID11955172
Molecular FormulaC29H31ClN4O2S
Molecular Weight535.11 g/mol
Exact Mass534.19
IUPAC Name3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C29H31ClN4O2S/c30-24-11-12-26-27(21-24)37-28(31-26)32-29(35)34(16-15-33-17-19-36-20-18-33)14-13-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,21,25H,13-20H2,(H,31,32,35)
InChIKeyRZJOMVBTCBDARA-UHFFFAOYSA-N
XLogP6.34
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.11
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea with MolForge

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Related Compounds

1-(4-Chloro-benzothiazol-2-yl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11214474
sEH inhibitor-5
CID 162383180
N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 162383196
N-(6-Chloro-benzothiazol-2-yl)-2-morpholin-4-yl-acetamide
CID 6489804
1-[6-(2-Ethylphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71654755
3-(4-Chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 11955189
3-(1,3-Benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 11955191
3-[3-(1,3-Benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 16736324
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(morpholin-4-yl)benzamide
CID 146405949
1-(2-Amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea
CID 162383162
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 162383187
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 162383190

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea (CID 11955172) is 3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is O=C(Nc1nc2ccc(Cl)cc2s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.
What is the InChIKey of 3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is RZJOMVBTCBDARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2S/c30-24-11-12-26-27(21-24)37-28(31-26)32-29(35)34(16-15-33-17-19-36-20-18-33)14-13-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,21,25H,13-20H2,(H,31,32,35).
What are the key properties of 3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea?
3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 535.11 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 11955172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).