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

C22H27N5O2S — CID 162383187

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCCc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C22H27N5O2S/c1-2-16-3-5-17(6-4-16)24-22(28)27(10-9-26-11-13-29-14-12-26)18-7-8-19-20(15-18)30-21(23)25-19/h3-8,15H,2,9-14H2,1H3,(H2,23,25)(H,24,28)
InChIKeySSIGWTXTLALDAW-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.81
Rot. Bonds6

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

1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 162383187) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID162383187
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCCc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C22H27N5O2S/c1-2-16-3-5-17(6-4-16)24-22(28)27(10-9-26-11-13-29-14-12-26)18-7-8-19-20(15-18)30-21(23)25-19/h3-8,15H,2,9-14H2,1H3,(H2,23,25)(H,24,28)
InChIKeySSIGWTXTLALDAW-UHFFFAOYSA-N
XLogP3.81
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.81
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-(1,3-benzothiazol-2-yl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 7709138
1-[2-(Dimethylamino)ethyl]-3-[6-(2-ethylphenyl)-1,3-benzothiazol-2-yl]urea
CID 71654679
1-[6-(2-Ethylphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71654755
2-[(6-{[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]amino}-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 4069841
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
3-(1,3-Benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 11955191
3-[3-(1,3-Benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 16736324
3-(1,3-Benzothiazol-6-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711331

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea (CID 162383187) is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea is CCc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is SSIGWTXTLALDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-2-16-3-5-17(6-4-16)24-22(28)27(10-9-26-11-13-29-14-12-26)18-7-8-19-20(15-18)30-21(23)25-19/h3-8,15H,2,9-14H2,1H3,(H2,23,25)(H,24,28).
What are the key properties of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea?
1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 425.56 g/mol, XLogP of 3.81, 6 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-ethylphenyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 162383187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).