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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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).