3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea

C25H32N4OS — CID 126711331

IUPAC3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3ncsc3c2)CC1
InChIInChI=1S/C25H32N4OS/c1-3-7-19(2)28-14-12-22(13-15-28)29(17-20-8-5-4-6-9-20)25(30)27-21-10-11-23-24(16-21)31-18-26-23/h4-6,8-11,16,18-19,22H,3,7,12-15,17H2,1-2H3,(H,27,30)
InChIKeyWVOMQRZSSYGPHD-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.98
Rot. Bonds7

About 3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea

3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711331) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711331
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC Name3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3ncsc3c2)CC1
InChIInChI=1S/C25H32N4OS/c1-3-7-19(2)28-14-12-22(13-15-28)29(17-20-8-5-4-6-9-20)25(30)27-21-10-11-23-24(16-21)31-18-26-23/h4-6,8-11,16,18-19,22H,3,7,12-15,17H2,1-2H3,(H,27,30)
InChIKeyWVOMQRZSSYGPHD-UHFFFAOYSA-N
XLogP5.98
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711331) is 3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3ncsc3c2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is WVOMQRZSSYGPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-3-7-19(2)28-14-12-22(13-15-28)29(17-20-8-5-4-6-9-20)25(30)27-21-10-11-23-24(16-21)31-18-26-23/h4-6,8-11,16,18-19,22H,3,7,12-15,17H2,1-2H3,(H,27,30).
What are the key properties of 3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 436.63 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).