propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C23H31N5O3S — CID 16586629

IUPACpropan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC1CCN(c2nnc(SCC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n2C2CC2)CC1
InChIInChI=1S/C23H31N5O3S/c1-15(2)31-21(30)17-4-6-18(7-5-17)24-20(29)14-32-23-26-25-22(28(23)19-8-9-19)27-12-10-16(3)11-13-27/h4-7,15-16,19H,8-14H2,1-3H3,(H,24,29)
InChIKeyCBSLCCRACHOTIW-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.15
Rot. Bonds8

About propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 16586629) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID16586629
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Namepropan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC1CCN(c2nnc(SCC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n2C2CC2)CC1
InChIInChI=1S/C23H31N5O3S/c1-15(2)31-21(30)17-4-6-18(7-5-17)24-20(29)14-32-23-26-25-22(28(23)19-8-9-19)27-12-10-16(3)11-13-27/h4-7,15-16,19H,8-14H2,1-3H3,(H,24,29)
InChIKeyCBSLCCRACHOTIW-UHFFFAOYSA-N
XLogP4.15
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586463
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 42334419
N-(3-chloro-4-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586421
N-(4-bromo-3-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586423
N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586434
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591507
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 16586007
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 55485678
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-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16586459
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfonylphenyl)acetamide
CID 16586660

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 16586629) is propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CC1CCN(c2nnc(SCC(=O)Nc3ccc(C(=O)OC(C)C)cc3)n2C2CC2)CC1.
What is the InChIKey of propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is CBSLCCRACHOTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-15(2)31-21(30)17-4-6-18(7-5-17)24-20(29)14-32-23-26-25-22(28(23)19-8-9-19)27-12-10-16(3)11-13-27/h4-7,15-16,19H,8-14H2,1-3H3,(H,24,29).
What are the key properties of propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 457.60 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 16586629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).