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

C17H20FN7O3S2 — CID 57466811

IUPAC1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIInChI=1S/C17H20FN7O3S2/c1-4-25-23-14(22-24-25)7-8-19-16(26)21-17-20-10(2)15(29-17)11-5-6-13(12(18)9-11)30(3,27)28/h5-6,9H,4,7-8H2,1-3H3,(H2,19,20,21,26)
InChIKeyWBQNJPBYOGNEQC-UHFFFAOYSA-N
MW453.53 g/mol
LogP2.03
Rot. Bonds7

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

1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 57466811) has the molecular formula C17H20FN7O3S2 and a molecular weight of 453.53 g/mol. Its IUPAC name is 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID57466811
Molecular FormulaC17H20FN7O3S2
Molecular Weight453.53 g/mol
Exact Mass453.11
IUPAC Name1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIInChI=1S/C17H20FN7O3S2/c1-4-25-23-14(22-24-25)7-8-19-16(26)21-17-20-10(2)15(29-17)11-5-6-13(12(18)9-11)30(3,27)28/h5-6,9H,4,7-8H2,1-3H3,(H2,19,20,21,26)
InChIKeyWBQNJPBYOGNEQC-UHFFFAOYSA-N
XLogP2.03
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.03
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)-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea (CID 57466811) is 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-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)-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea is CCn1nnc(CCNC(=O)Nc2nc(C)c(-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)-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is WBQNJPBYOGNEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN7O3S2/c1-4-25-23-14(22-24-25)7-8-19-16(26)21-17-20-10(2)15(29-17)11-5-6-13(12(18)9-11)30(3,27)28/h5-6,9H,4,7-8H2,1-3H3,(H2,19,20,21,26).
What are the key properties of 1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea?
1-[2-(2-ethyltetrazol-5-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 453.53 g/mol, XLogP of 2.03, 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)-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 57466811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).