1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea

C23H19N5OS — CID 69359638

IUPAC1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea
SMILESO=C(NCCc1cccc2ccccc12)Nc1ccc2nc(-c3cscn3)[nH]c2c1
InChIInChI=1S/C23H19N5OS/c29-23(24-11-10-16-6-3-5-15-4-1-2-7-18(15)16)26-17-8-9-19-20(12-17)28-22(27-19)21-13-30-14-25-21/h1-9,12-14H,10-11H2,(H,27,28)(H2,24,26,29)
InChIKeyHCMXGUVHENCEQI-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.20
Rot. Bonds5

About 1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea

1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea (PubChem CID 69359638) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea.

Molecular Properties

Compound Name1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea
PubChem CID69359638
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea
SMILESO=C(NCCc1cccc2ccccc12)Nc1ccc2nc(-c3cscn3)[nH]c2c1
InChIInChI=1S/C23H19N5OS/c29-23(24-11-10-16-6-3-5-15-4-1-2-7-18(15)16)26-17-8-9-19-20(12-17)28-22(27-19)21-13-30-14-25-21/h1-9,12-14H,10-11H2,(H,27,28)(H2,24,26,29)
InChIKeyHCMXGUVHENCEQI-UHFFFAOYSA-N
XLogP5.20
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea?
The IUPAC name of 1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea (CID 69359638) is 1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea.
What is the SMILES notation for 1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea?
The canonical SMILES for 1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea is O=C(NCCc1cccc2ccccc12)Nc1ccc2nc(-c3cscn3)[nH]c2c1.
What is the InChIKey of 1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea?
The InChIKey is HCMXGUVHENCEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c29-23(24-11-10-16-6-3-5-15-4-1-2-7-18(15)16)26-17-8-9-19-20(12-17)28-22(27-19)21-13-30-14-25-21/h1-9,12-14H,10-11H2,(H,27,28)(H2,24,26,29).
What are the key properties of 1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea?
1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea has a molecular weight of 413.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-naphthalen-1-ylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]urea is sourced from PubChem (CID 69359638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).