1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea

C22H26ClN5OS — CID 162383190

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea
SMILESCC1CCN(CCN(C(=O)Nc2ccc(Cl)cc2)c2ccc3nc(N)sc3c2)CC1
InChIInChI=1S/C22H26ClN5OS/c1-15-8-10-27(11-9-15)12-13-28(22(29)25-17-4-2-16(23)3-5-17)18-6-7-19-20(14-18)30-21(24)26-19/h2-7,14-15H,8-13H2,1H3,(H2,24,26)(H,25,29)
InChIKeyWDEMMKOERLTQMJ-UHFFFAOYSA-N
MW444.00 g/mol
LogP5.30
Rot. Bonds5

About 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea

1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea (PubChem CID 162383190) has the molecular formula C22H26ClN5OS and a molecular weight of 444.00 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea
PubChem CID162383190
Molecular FormulaC22H26ClN5OS
Molecular Weight444.00 g/mol
Exact Mass443.15
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea
SMILESCC1CCN(CCN(C(=O)Nc2ccc(Cl)cc2)c2ccc3nc(N)sc3c2)CC1
InChIInChI=1S/C22H26ClN5OS/c1-15-8-10-27(11-9-15)12-13-28(22(29)25-17-4-2-16(23)3-5-17)18-6-7-19-20(14-18)30-21(24)26-19/h2-7,14-15H,8-13H2,1H3,(H2,24,26)(H,25,29)
InChIKeyWDEMMKOERLTQMJ-UHFFFAOYSA-N
XLogP5.30
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea (CID 162383190) is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea is CC1CCN(CCN(C(=O)Nc2ccc(Cl)cc2)c2ccc3nc(N)sc3c2)CC1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea?
The InChIKey is WDEMMKOERLTQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5OS/c1-15-8-10-27(11-9-15)12-13-28(22(29)25-17-4-2-16(23)3-5-17)18-6-7-19-20(14-18)30-21(24)26-19/h2-7,14-15H,8-13H2,1H3,(H2,24,26)(H,25,29).
What are the key properties of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea?
1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea has a molecular weight of 444.00 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea is sourced from PubChem (CID 162383190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).