2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid

C12H18N4O3S2 — CID 60833396

IUPAC2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
SMILESCCCSc1nsc(NC(=O)CN(CC(=O)O)C2CC2)n1
InChIInChI=1S/C12H18N4O3S2/c1-2-5-20-12-14-11(21-15-12)13-9(17)6-16(7-10(18)19)8-3-4-8/h8H,2-7H2,1H3,(H,18,19)(H,13,14,15,17)
InChIKeyRIVRHPDFMANAAO-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.53
Rot. Bonds9

About 2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid

2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid (PubChem CID 60833396) has the molecular formula C12H18N4O3S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
PubChem CID60833396
Molecular FormulaC12H18N4O3S2
Molecular Weight330.44 g/mol
Exact Mass330.08
IUPAC Name2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
SMILESCCCSc1nsc(NC(=O)CN(CC(=O)O)C2CC2)n1
InChIInChI=1S/C12H18N4O3S2/c1-2-5-20-12-14-11(21-15-12)13-9(17)6-16(7-10(18)19)8-3-4-8/h8H,2-7H2,1H3,(H,18,19)(H,13,14,15,17)
InChIKeyRIVRHPDFMANAAO-UHFFFAOYSA-N
XLogP1.53
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid (CID 60833396) is 2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid is CCCSc1nsc(NC(=O)CN(CC(=O)O)C2CC2)n1.
What is the InChIKey of 2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid?
The InChIKey is RIVRHPDFMANAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S2/c1-2-5-20-12-14-11(21-15-12)13-9(17)6-16(7-10(18)19)8-3-4-8/h8H,2-7H2,1H3,(H,18,19)(H,13,14,15,17).
What are the key properties of 2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid?
2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid has a molecular weight of 330.44 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 60833396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).