1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea

C16H20N6O3S — CID 118766981

IUPAC1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea
SMILESCOc1cc2c(cc1NC(=O)NCCc1csc(N)n1)n(C)c(=O)n2C
InChIInChI=1S/C16H20N6O3S/c1-21-11-6-10(13(25-3)7-12(11)22(2)16(21)24)20-15(23)18-5-4-9-8-26-14(17)19-9/h6-8H,4-5H2,1-3H3,(H2,17,19)(H2,18,20,23)
InChIKeyVRPSJCSXJHZZDP-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.29
Rot. Bonds5

About 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea

1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea (PubChem CID 118766981) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea
PubChem CID118766981
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea
SMILESCOc1cc2c(cc1NC(=O)NCCc1csc(N)n1)n(C)c(=O)n2C
InChIInChI=1S/C16H20N6O3S/c1-21-11-6-10(13(25-3)7-12(11)22(2)16(21)24)20-15(23)18-5-4-9-8-26-14(17)19-9/h6-8H,4-5H2,1-3H3,(H2,17,19)(H2,18,20,23)
InChIKeyVRPSJCSXJHZZDP-UHFFFAOYSA-N
XLogP1.29
TPSA116.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea?
The IUPAC name of 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea (CID 118766981) is 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea.
What is the SMILES notation for 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea?
The canonical SMILES for 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea is COc1cc2c(cc1NC(=O)NCCc1csc(N)n1)n(C)c(=O)n2C.
What is the InChIKey of 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea?
The InChIKey is VRPSJCSXJHZZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-21-11-6-10(13(25-3)7-12(11)22(2)16(21)24)20-15(23)18-5-4-9-8-26-14(17)19-9/h6-8H,4-5H2,1-3H3,(H2,17,19)(H2,18,20,23).
What are the key properties of 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea?
1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea has a molecular weight of 376.44 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)urea is sourced from PubChem (CID 118766981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).