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

C20H22ClN5OS — CID 162383181

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESNc1nc2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C20H22ClN5OS/c21-14-3-5-15(6-4-14)23-20(27)26(12-11-25-9-1-2-10-25)16-7-8-17-18(13-16)28-19(22)24-17/h3-8,13H,1-2,9-12H2,(H2,22,24)(H,23,27)
InChIKeyPJPOGBUFOHNGLP-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.67
Rot. Bonds5

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

1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 162383181) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID162383181
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESNc1nc2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C20H22ClN5OS/c21-14-3-5-15(6-4-14)23-20(27)26(12-11-25-9-1-2-10-25)16-7-8-17-18(13-16)28-19(22)24-17/h3-8,13H,1-2,9-12H2,(H2,22,24)(H,23,27)
InChIKeyPJPOGBUFOHNGLP-UHFFFAOYSA-N
XLogP4.67
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.67
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
2-N-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,3-benzothiazole-2,6-diamine
CID 44441064
N,N'-bis(6-chloro-1,3-benzothiazol-2-yl)-N,N'-dimethylethane-1,2-diamine
CID 44441074
2-N-[2-[(6-amino-1,3-benzothiazol-2-yl)-methylamino]ethyl]-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 44441081
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 162383181) is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is Nc1nc2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is PJPOGBUFOHNGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c21-14-3-5-15(6-4-14)23-20(27)26(12-11-25-9-1-2-10-25)16-7-8-17-18(13-16)28-19(22)24-17/h3-8,13H,1-2,9-12H2,(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-pyrrolidin-1-ylethyl)urea?
1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 415.95 g/mol, XLogP of 4.67, 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-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 162383181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).