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1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea

C22H23N5OS — CID 151392941

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ccc3ncsc3c2)C(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H23N5OS/c1-26-10-8-19(9-11-26)27(14-17-4-7-20-21(12-17)29-15-24-20)22(28)25-18-5-2-16(13-23)3-6-18/h2-7,12,15,19H,8-11,14H2,1H3,(H,25,28)
InChIKeyOUVFRAYFJGYQHE-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.30
Rot. Bonds4

About 1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea

1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea (PubChem CID 151392941) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea
PubChem CID151392941
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ccc3ncsc3c2)C(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H23N5OS/c1-26-10-8-19(9-11-26)27(14-17-4-7-20-21(12-17)29-15-24-20)22(28)25-18-5-2-16(13-23)3-6-18/h2-7,12,15,19H,8-11,14H2,1H3,(H,25,28)
InChIKeyOUVFRAYFJGYQHE-UHFFFAOYSA-N
XLogP4.30
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea (CID 151392941) is 1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(Cc2ccc3ncsc3c2)C(=O)Nc2ccc(C#N)cc2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is OUVFRAYFJGYQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-26-10-8-19(9-11-26)27(14-17-4-7-20-21(12-17)29-15-24-20)22(28)25-18-5-2-16(13-23)3-6-18/h2-7,12,15,19H,8-11,14H2,1H3,(H,25,28).
What are the key properties of 1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea?
1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 405.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-ylmethyl)-3-(4-cyanophenyl)-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 151392941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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