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

C30H35N5O4S2 — CID 73353385

IUPAC1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea
SMILESCS(=O)(=O)Nc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIInChI=1S/C30H35N5O4S2/c1-41(37,38)33-25-12-13-27-28(22-25)40-29(31-27)32-30(36)35(17-16-34-18-20-39-21-19-34)15-14-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,22,26,33H,14-21H2,1H3,(H,31,32,36)
InChIKeyXOQVPQVLCRKAHN-UHFFFAOYSA-N
MW593.78 g/mol
LogP5.06
Rot. Bonds11

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

1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 73353385) has the molecular formula C30H35N5O4S2 and a molecular weight of 593.78 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea
PubChem CID73353385
Molecular FormulaC30H35N5O4S2
Molecular Weight593.78 g/mol
Exact Mass593.21
IUPAC Name1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea
SMILESCS(=O)(=O)Nc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1
InChIInChI=1S/C30H35N5O4S2/c1-41(37,38)33-25-12-13-27-28(22-25)40-29(31-27)32-30(36)35(17-16-34-18-20-39-21-19-34)15-14-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,22,26,33H,14-21H2,1H3,(H,31,32,36)
InChIKeyXOQVPQVLCRKAHN-UHFFFAOYSA-N
XLogP5.06
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea (CID 73353385) is 1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea is CS(=O)(=O)Nc1ccc2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2c1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is XOQVPQVLCRKAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S2/c1-41(37,38)33-25-12-13-27-28(22-25)40-29(31-27)32-30(36)35(17-16-34-18-20-39-21-19-34)15-14-26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,22,26,33H,14-21H2,1H3,(H,31,32,36).
What are the key properties of 1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea?
1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 593.78 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 73353385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).