1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea

C24H25N5O2S — CID 162383171

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea
SMILESNc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3cccc4ccccc34)cc2s1
InChIInChI=1S/C24H25N5O2S/c25-23-26-21-9-8-18(16-22(21)32-23)29(11-10-28-12-14-31-15-13-28)24(30)27-20-7-3-5-17-4-1-2-6-19(17)20/h1-9,16H,10-15H2,(H2,25,26)(H,27,30)
InChIKeyCCGSKIZLWIWQGD-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.40
Rot. Bonds5

About 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea

1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea (PubChem CID 162383171) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea
PubChem CID162383171
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea
SMILESNc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3cccc4ccccc34)cc2s1
InChIInChI=1S/C24H25N5O2S/c25-23-26-21-9-8-18(16-22(21)32-23)29(11-10-28-12-14-31-15-13-28)24(30)27-20-7-3-5-17-4-1-2-6-19(17)20/h1-9,16H,10-15H2,(H2,25,26)(H,27,30)
InChIKeyCCGSKIZLWIWQGD-UHFFFAOYSA-N
XLogP4.40
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.40
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-naphthalen-1-ylurea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea (CID 162383171) is 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea is Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3cccc4ccccc34)cc2s1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea?
The InChIKey is CCGSKIZLWIWQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c25-23-26-21-9-8-18(16-22(21)32-23)29(11-10-28-12-14-31-15-13-28)24(30)27-20-7-3-5-17-4-1-2-6-19(17)20/h1-9,16H,10-15H2,(H2,25,26)(H,27,30).
What are the key properties of 1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea?
1-(2-amino-1,3-benzothiazol-6-yl)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea has a molecular weight of 447.56 g/mol, XLogP of 4.40, 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)-1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylurea is sourced from PubChem (CID 162383171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).