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

C21H25N5O2S — CID 162645660

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C21H25N5O2S/c1-15-2-4-16(5-3-15)23-21(27)26(9-8-25-10-12-28-13-11-25)17-6-7-18-19(14-17)29-20(22)24-18/h2-7,14H,8-13H2,1H3,(H2,22,24)(H,23,27)
InChIKeyRFCAJNBBUVOTHA-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.56
Rot. Bonds5

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

1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 162645660) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID162645660
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C21H25N5O2S/c1-15-2-4-16(5-3-15)23-21(27)26(9-8-25-10-12-28-13-11-25)17-6-7-18-19(14-17)29-20(22)24-18/h2-7,14H,8-13H2,1H3,(H2,22,24)(H,23,27)
InChIKeyRFCAJNBBUVOTHA-UHFFFAOYSA-N
XLogP3.56
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.56
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-methylphenyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea (CID 162645660) is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea is Cc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is RFCAJNBBUVOTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-15-2-4-16(5-3-15)23-21(27)26(9-8-25-10-12-28-13-11-25)17-6-7-18-19(14-17)29-20(22)24-18/h2-7,14H,8-13H2,1H3,(H2,22,24)(H,23,27).
What are the key properties of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea?
1-(2-amino-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 411.53 g/mol, XLogP of 3.56, 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-methylphenyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 162645660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).