[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

C18H20N6O3S — CID 123416306

IUPAC[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1
InChIInChI=1S/C18H20N6O3S/c25-18(26)21-13-3-1-12(2-4-13)17-20-14(10-28-17)9-27-16-7-5-15(6-8-16)24-11-19-22-23-24/h5-8,10-13,21H,1-4,9H2,(H,25,26)
InChIKeyUQCWWJSATOOHHG-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.99
Rot. Bonds6

About [4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (PubChem CID 123416306) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is [4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
PubChem CID123416306
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1
InChIInChI=1S/C18H20N6O3S/c25-18(26)21-13-3-1-12(2-4-13)17-20-14(10-28-17)9-27-16-7-5-15(6-8-16)24-11-19-22-23-24/h5-8,10-13,21H,1-4,9H2,(H,25,26)
InChIKeyUQCWWJSATOOHHG-UHFFFAOYSA-N
XLogP2.99
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (CID 123416306) is [4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is O=C(O)NC1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1.
What is the InChIKey of [4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
The InChIKey is UQCWWJSATOOHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c25-18(26)21-13-3-1-12(2-4-13)17-20-14(10-28-17)9-27-16-7-5-15(6-8-16)24-11-19-22-23-24/h5-8,10-13,21H,1-4,9H2,(H,25,26).
What are the key properties of [4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?
[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid has a molecular weight of 400.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 123416306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).