3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

C20H23N5O3S — CID 134540467

IUPAC3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C(=O)N(Cc1nnc(C3CC3)s1)CN2c1ccccc1
InChIInChI=1S/C20H23N5O3S/c26-18-20(8-10-23(11-9-20)19(27)28)25(15-4-2-1-3-5-15)13-24(18)12-16-21-22-17(29-16)14-6-7-14/h1-5,14H,6-13H2,(H,27,28)
InChIKeyDCFRYIOZKUCKOU-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.73
Rot. Bonds4

About 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 134540467) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID134540467
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C(=O)N(Cc1nnc(C3CC3)s1)CN2c1ccccc1
InChIInChI=1S/C20H23N5O3S/c26-18-20(8-10-23(11-9-20)19(27)28)25(15-4-2-1-3-5-15)13-24(18)12-16-21-22-17(29-16)14-6-7-14/h1-5,14H,6-13H2,(H,27,28)
InChIKeyDCFRYIOZKUCKOU-UHFFFAOYSA-N
XLogP2.73
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 134540467) is 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)C(=O)N(Cc1nnc(C3CC3)s1)CN2c1ccccc1.
What is the InChIKey of 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is DCFRYIOZKUCKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c26-18-20(8-10-23(11-9-20)19(27)28)25(15-4-2-1-3-5-15)13-24(18)12-16-21-22-17(29-16)14-6-7-14/h1-5,14H,6-13H2,(H,27,28).
What are the key properties of 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 134540467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).