4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid

C10H15N3O2S — CID 117214305

IUPAC4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid
SMILESO=C(O)c1snnc1CN1CCCCCC1
InChIInChI=1S/C10H15N3O2S/c14-10(15)9-8(11-12-16-9)7-13-5-3-1-2-4-6-13/h1-7H2,(H,14,15)
InChIKeyJVHRCNBJIHIIGT-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.61
Rot. Bonds3

About 4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid

4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid (PubChem CID 117214305) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid
PubChem CID117214305
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid
SMILESO=C(O)c1snnc1CN1CCCCCC1
InChIInChI=1S/C10H15N3O2S/c14-10(15)9-8(11-12-16-9)7-13-5-3-1-2-4-6-13/h1-7H2,(H,14,15)
InChIKeyJVHRCNBJIHIIGT-UHFFFAOYSA-N
XLogP1.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(Cyclopropylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214277
4-[(Cyclobutylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214281
4-[(Cyclopentylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214285
4-(Methylaminomethyl)thiadiazole-5-carboxylic acid
CID 117214295
4-[(Dimethylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214296
4-(Pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214299
4-(Piperidin-1-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214302
4-(Piperazin-1-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214311
4-(Morpholin-4-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214312
4-[(4-Methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid
CID 117214315
4-(Ethylaminomethyl)thiadiazole-5-carboxylic acid
CID 117214406
4-[(Propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214409

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid?
The IUPAC name of 4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid (CID 117214305) is 4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid.
What is the SMILES notation for 4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid?
The canonical SMILES for 4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid is O=C(O)c1snnc1CN1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid?
The InChIKey is JVHRCNBJIHIIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c14-10(15)9-8(11-12-16-9)7-13-5-3-1-2-4-6-13/h1-7H2,(H,14,15).
What are the key properties of 4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid?
4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid has a molecular weight of 241.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)thiadiazole-5-carboxylic acid is sourced from PubChem (CID 117214305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).