1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid

C12H17N3O3S — CID 43341599

IUPAC1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCc1nnsc1C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H17N3O3S/c1-8-9(19-15-14-8)10(16)13-12(11(17)18)6-4-2-3-5-7-12/h2-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyOUTFVSBNMULGGZ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.75
Rot. Bonds3

About 1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid

1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 43341599) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID43341599
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCc1nnsc1C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H17N3O3S/c1-8-9(19-15-14-8)10(16)13-12(11(17)18)6-4-2-3-5-7-12/h2-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyOUTFVSBNMULGGZ-UHFFFAOYSA-N
XLogP1.75
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 43341599) is 1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid is Cc1nnsc1C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is OUTFVSBNMULGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8-9(19-15-14-8)10(16)13-12(11(17)18)6-4-2-3-5-7-12/h2-7H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylthiadiazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43341599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).