4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid

C13H21N3O3S — CID 65205936

IUPAC4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid
SMILESCCCc1nnsc1C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H21N3O3S/c1-4-6-10-12(20-15-14-10)13(19)16(9(2)3)8-5-7-11(17)18/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyJWKVUUZAADKFJX-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.21
Rot. Bonds8

About 4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid

4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid (PubChem CID 65205936) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid
PubChem CID65205936
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid
SMILESCCCc1nnsc1C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H21N3O3S/c1-4-6-10-12(20-15-14-10)13(19)16(9(2)3)8-5-7-11(17)18/h9H,4-8H2,1-3H3,(H,17,18)
InChIKeyJWKVUUZAADKFJX-UHFFFAOYSA-N
XLogP2.21
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid (CID 65205936) is 4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid is CCCc1nnsc1C(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is JWKVUUZAADKFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-6-10-12(20-15-14-10)13(19)16(9(2)3)8-5-7-11(17)18/h9H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid?
4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-(4-propylthiadiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 65205936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).