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

C24H27N5O2S — CID 16586392

IUPAC2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
SMILESCc1ccc(Oc2ccccc2NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1
InChIInChI=1S/C24H27N5O2S/c1-17-8-12-19(13-9-17)31-21-7-3-2-6-20(21)25-22(30)16-32-24-27-26-23(28-14-4-5-15-28)29(24)18-10-11-18/h2-3,6-9,12-13,18H,4-5,10-11,14-16H2,1H3,(H,25,30)
InChIKeyLNRBMSPGVODJMB-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.04
Rot. Bonds8

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

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide (PubChem CID 16586392) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
PubChem CID16586392
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
SMILESCc1ccc(Oc2ccccc2NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1
InChIInChI=1S/C24H27N5O2S/c1-17-8-12-19(13-9-17)31-21-7-3-2-6-20(21)25-22(30)16-32-24-27-26-23(28-14-4-5-15-28)29(24)18-10-11-18/h2-3,6-9,12-13,18H,4-5,10-11,14-16H2,1H3,(H,25,30)
InChIKeyLNRBMSPGVODJMB-UHFFFAOYSA-N
XLogP5.04
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 16585702
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 16586007
N-(2-bromophenyl)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16586072
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16585998
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 16587969
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 42161313
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 24591488
N-(2-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586417
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 16961429
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 16586307
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16586058
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 16585754

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide (CID 16586392) is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide is Cc1ccc(Oc2ccccc2NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1.
What is the InChIKey of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
The InChIKey is LNRBMSPGVODJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-17-8-12-19(13-9-17)31-21-7-3-2-6-20(21)25-22(30)16-32-24-27-26-23(28-14-4-5-15-28)29(24)18-10-11-18/h2-3,6-9,12-13,18H,4-5,10-11,14-16H2,1H3,(H,25,30).
What are the key properties of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide?
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide has a molecular weight of 449.58 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide is sourced from PubChem (CID 16586392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).