4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid

C25H30N2O4S — CID 21099758

IUPAC4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C25H30N2O4S/c1-24(2,18-3-5-20(6-4-18)31-12-19-13-32-14-26-19)22(28)27-21-16-7-15-8-17(21)11-25(9-15,10-16)23(29)30/h3-6,13-17,21H,7-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYXNXAQHDIGZJST-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.40
Rot. Bonds7

About 4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid

4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 21099758) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid
PubChem CID21099758
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C25H30N2O4S/c1-24(2,18-3-5-20(6-4-18)31-12-19-13-32-14-26-19)22(28)27-21-16-7-15-8-17(21)11-25(9-15,10-16)23(29)30/h3-6,13-17,21H,7-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYXNXAQHDIGZJST-UHFFFAOYSA-N
XLogP4.40
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid (CID 21099758) is 4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)c1ccc(OCc2cscn2)cc1.
What is the InChIKey of 4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is YXNXAQHDIGZJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-24(2,18-3-5-20(6-4-18)31-12-19-13-32-14-26-19)22(28)27-21-16-7-15-8-17(21)11-25(9-15,10-16)23(29)30/h3-6,13-17,21H,7-12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 454.59 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 21099758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).