N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

C24H25N5O2S — CID 86953937

IUPACN-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SC3CCCN(c4ccccc4)C3=O)nnc2C2CC2)c1
InChIInChI=1S/C24H25N5O2S/c1-16(30)25-18-7-5-10-20(15-18)29-22(17-12-13-17)26-27-24(29)32-21-11-6-14-28(23(21)31)19-8-3-2-4-9-19/h2-5,7-10,15,17,21H,6,11-14H2,1H3,(H,25,30)
InChIKeyCSJJCNQYOIFPBP-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.39
Rot. Bonds6

About N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 86953937) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID86953937
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC NameN-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SC3CCCN(c4ccccc4)C3=O)nnc2C2CC2)c1
InChIInChI=1S/C24H25N5O2S/c1-16(30)25-18-7-5-10-20(15-18)29-22(17-12-13-17)26-27-24(29)32-21-11-6-14-28(23(21)31)19-8-3-2-4-9-19/h2-5,7-10,15,17,21H,6,11-14H2,1H3,(H,25,30)
InChIKeyCSJJCNQYOIFPBP-UHFFFAOYSA-N
XLogP4.39
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 86953937) is N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(SC3CCCN(c4ccccc4)C3=O)nnc2C2CC2)c1.
What is the InChIKey of N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is CSJJCNQYOIFPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-16(30)25-18-7-5-10-20(15-18)29-22(17-12-13-17)26-27-24(29)32-21-11-6-14-28(23(21)31)19-8-3-2-4-9-19/h2-5,7-10,15,17,21H,6,11-14H2,1H3,(H,25,30).
What are the key properties of N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclopropyl-5-(2-oxo-1-phenylpiperidin-3-yl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 86953937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).