1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea

C16H18FN7O3S2 — CID 87771482

IUPAC1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
SMILESCCn1nnc(CCNC(=O)Nc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIInChI=1S/C16H18FN7O3S2/c1-3-24-22-14(21-23-24)6-7-18-15(25)20-16-19-9-12(28-16)10-4-5-13(11(17)8-10)29(2,26)27/h4-5,8-9H,3,6-7H2,1-2H3,(H2,18,19,20,25)
InChIKeyMQQUGWWLMMHXSS-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.72
Rot. Bonds7

About 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea

1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea (PubChem CID 87771482) has the molecular formula C16H18FN7O3S2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
PubChem CID87771482
Molecular FormulaC16H18FN7O3S2
Molecular Weight439.50 g/mol
Exact Mass439.09
IUPAC Name1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
SMILESCCn1nnc(CCNC(=O)Nc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIInChI=1S/C16H18FN7O3S2/c1-3-24-22-14(21-23-24)6-7-18-15(25)20-16-19-9-12(28-16)10-4-5-13(11(17)8-10)29(2,26)27/h4-5,8-9H,3,6-7H2,1-2H3,(H2,18,19,20,25)
InChIKeyMQQUGWWLMMHXSS-UHFFFAOYSA-N
XLogP1.72
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea (CID 87771482) is 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea is CCn1nnc(CCNC(=O)Nc2ncc(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1.
What is the InChIKey of 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea?
The InChIKey is MQQUGWWLMMHXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7O3S2/c1-3-24-22-14(21-23-24)6-7-18-15(25)20-16-19-9-12(28-16)10-4-5-13(11(17)8-10)29(2,26)27/h4-5,8-9H,3,6-7H2,1-2H3,(H2,18,19,20,25).
What are the key properties of 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea?
1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea has a molecular weight of 439.50 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87771482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).