1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea

C21H24ClN5OS — CID 162647528

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea
SMILESNc1nc2ccc(N(CCN3CCCCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C21H24ClN5OS/c22-15-4-6-16(7-5-15)24-21(28)27(13-12-26-10-2-1-3-11-26)17-8-9-18-19(14-17)29-20(23)25-18/h4-9,14H,1-3,10-13H2,(H2,23,25)(H,24,28)
InChIKeyQAVLBCWKNQYINX-UHFFFAOYSA-N
MW429.98 g/mol
LogP5.06
Rot. Bonds5

About 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea

1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea (PubChem CID 162647528) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea
PubChem CID162647528
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea
SMILESNc1nc2ccc(N(CCN3CCCCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C21H24ClN5OS/c22-15-4-6-16(7-5-15)24-21(28)27(13-12-26-10-2-1-3-11-26)17-8-9-18-19(14-17)29-20(23)25-18/h4-9,14H,1-3,10-13H2,(H2,23,25)(H,24,28)
InChIKeyQAVLBCWKNQYINX-UHFFFAOYSA-N
XLogP5.06
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.98
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea with MolForge

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Related Compounds

sEH inhibitor-5
CID 162383180
N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 162383196
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 2746594
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7539094
1-(2-Amino-1,3-benzothiazol-6-yl)-3-cyclohexylurea
CID 162383157
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)urea
CID 162383169
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea
CID 162383189
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 162383190
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea
CID 162383198
6-Chloro-2-(piperazin-1-yl)-1,3-benzothiazole
CID 2746595
4-(1,3-benzothiazol-2-yl)-N-phenyl-1-piperazinecarboxamide
CID 888783
N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidinecarboxamide
CID 972659

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea (CID 162647528) is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea is Nc1nc2ccc(N(CCN3CCCCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea?
The InChIKey is QAVLBCWKNQYINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c22-15-4-6-16(7-5-15)24-21(28)27(13-12-26-10-2-1-3-11-26)17-8-9-18-19(14-17)29-20(23)25-18/h4-9,14H,1-3,10-13H2,(H2,23,25)(H,24,28).
What are the key properties of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea?
1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-piperidin-1-ylethyl)urea has a molecular weight of 429.98 g/mol, XLogP of 5.06, 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-piperidin-1-ylethyl)urea is sourced from PubChem (CID 162647528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).