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

C20H22ClN5O2S — CID 162383198

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESNc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C20H22ClN5O2S/c21-14-1-3-15(4-2-14)23-20(27)26(8-7-25-9-11-28-12-10-25)16-5-6-17-18(13-16)29-19(22)24-17/h1-6,13H,7-12H2,(H2,22,24)(H,23,27)
InChIKeyYDVVHMPYNKXVON-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.90
Rot. Bonds5

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

1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 162383198) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID162383198
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESNc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C20H22ClN5O2S/c21-14-1-3-15(4-2-14)23-20(27)26(8-7-25-9-11-28-12-10-25)16-5-6-17-18(13-16)29-19(22)24-17/h1-6,13H,7-12H2,(H2,22,24)(H,23,27)
InChIKeyYDVVHMPYNKXVON-UHFFFAOYSA-N
XLogP3.90
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
CID 162383166
sEH inhibitor-5
CID 162383180
N-[6-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 162383196
N-(6-Chloro-benzothiazol-2-yl)-2-morpholin-4-yl-acetamide
CID 6489804
N-[2-(2-morpholin-4-yl-ethylamino)-benzothiazol-6-yl]-thiophene-2-carboxamidine
CID 10068818
3-(6-Chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 11955172
1-(2-Amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea
CID 162383162
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)urea
CID 162383169
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 162383187
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
Ethanol, 2-((4-(2-(6-chloro-2-benzothiazolyl)diazenyl)phenyl)ethylamino)-, 1-acetate
CID 112378

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea (CID 162383198) is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea is Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is YDVVHMPYNKXVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c21-14-1-3-15(4-2-14)23-20(27)26(8-7-25-9-11-28-12-10-25)16-5-6-17-18(13-16)29-19(22)24-17/h1-6,13H,7-12H2,(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-morpholin-4-ylethyl)urea?
1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 431.95 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-morpholin-4-ylethyl)urea is sourced from PubChem (CID 162383198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).