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

C23H29N5O2S — CID 162383162

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C23H29N5O2S/c1-16(2)17-3-5-18(6-4-17)25-23(29)28(10-9-27-11-13-30-14-12-27)19-7-8-20-21(15-19)31-22(24)26-20/h3-8,15-16H,9-14H2,1-2H3,(H2,24,26)(H,25,29)
InChIKeyLFNJCNJHVNHNCB-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.37
Rot. Bonds6

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

1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea (PubChem CID 162383162) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea
PubChem CID162383162
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1
InChIInChI=1S/C23H29N5O2S/c1-16(2)17-3-5-18(6-4-17)25-23(29)28(10-9-27-11-13-30-14-12-27)19-7-8-20-21(15-19)31-22(24)26-20/h3-8,15-16H,9-14H2,1-2H3,(H2,24,26)(H,25,29)
InChIKeyLFNJCNJHVNHNCB-UHFFFAOYSA-N
XLogP4.37
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.37
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)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea (CID 162383162) is 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea?
The InChIKey is LFNJCNJHVNHNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-16(2)17-3-5-18(6-4-17)25-23(29)28(10-9-27-11-13-30-14-12-27)19-7-8-20-21(15-19)31-22(24)26-20/h3-8,15-16H,9-14H2,1-2H3,(H2,24,26)(H,25,29).
What are the key properties of 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea?
1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea has a molecular weight of 439.59 g/mol, XLogP of 4.37, 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)-1-(2-morpholin-4-ylethyl)-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 162383162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).