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

C20H24ClN5OS — CID 162383189

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCN(C(=O)Nc1ccc(Cl)cc1)c1ccc2nc(N)sc2c1
InChIInChI=1S/C20H24ClN5OS/c1-3-25(4-2)11-12-26(20(27)23-15-7-5-14(21)6-8-15)16-9-10-17-18(13-16)28-19(22)24-17/h5-10,13H,3-4,11-12H2,1-2H3,(H2,22,24)(H,23,27)
InChIKeyZPCBSDPHVCKPAH-UHFFFAOYSA-N
MW417.97 g/mol
LogP4.91
Rot. Bonds7

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

1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea (PubChem CID 162383189) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea
PubChem CID162383189
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCN(C(=O)Nc1ccc(Cl)cc1)c1ccc2nc(N)sc2c1
InChIInChI=1S/C20H24ClN5OS/c1-3-25(4-2)11-12-26(20(27)23-15-7-5-14(21)6-8-15)16-9-10-17-18(13-16)28-19(22)24-17/h5-10,13H,3-4,11-12H2,1-2H3,(H2,22,24)(H,23,27)
InChIKeyZPCBSDPHVCKPAH-UHFFFAOYSA-N
XLogP4.91
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

sEH inhibitor-5
CID 162383180
N,N'-bis(6-chloro-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 44441054
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-(6-Chlorobenzo[d]thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 4134388
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-(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-[4-(dimethylamino)phenylazo]benzothiazole
CID 577406
6-Chloro-2-(piperazin-1-yl)-1,3-benzothiazole
CID 2746595
4-(1,3-benzothiazol-2-yl)-N-phenyl-1-piperazinecarboxamide
CID 888783

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea (CID 162383189) is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea is CCN(CC)CCN(C(=O)Nc1ccc(Cl)cc1)c1ccc2nc(N)sc2c1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea?
The InChIKey is ZPCBSDPHVCKPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5OS/c1-3-25(4-2)11-12-26(20(27)23-15-7-5-14(21)6-8-15)16-9-10-17-18(13-16)28-19(22)24-17/h5-10,13H,3-4,11-12H2,1-2H3,(H2,22,24)(H,23,27).
What are the key properties of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea?
1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]urea has a molecular weight of 417.97 g/mol, XLogP of 4.91, 7 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-(diethylamino)ethyl]urea is sourced from PubChem (CID 162383189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).