2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide

C22H29N5O2S — CID 76855900

IUPAC2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
SMILESCC12CCC(CC1=NNC(=O)CSc1nnc(C3CC3)n1Cc1ccco1)C2(C)C
InChIInChI=1S/C22H29N5O2S/c1-21(2)15-8-9-22(21,3)17(11-15)23-24-18(28)13-30-20-26-25-19(14-6-7-14)27(20)12-16-5-4-10-29-16/h4-5,10,14-15H,6-9,11-13H2,1-3H3,(H,24,28)
InChIKeyGKTUJXXFXITWRD-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.21
Rot. Bonds7

About 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide

2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide (PubChem CID 76855900) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
PubChem CID76855900
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
SMILESCC12CCC(CC1=NNC(=O)CSc1nnc(C3CC3)n1Cc1ccco1)C2(C)C
InChIInChI=1S/C22H29N5O2S/c1-21(2)15-8-9-22(21,3)17(11-15)23-24-18(28)13-30-20-26-25-19(14-6-7-14)27(20)12-16-5-4-10-29-16/h4-5,10,14-15H,6-9,11-13H2,1-3H3,(H,24,28)
InChIKeyGKTUJXXFXITWRD-UHFFFAOYSA-N
XLogP4.21
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide 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

2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 78764172
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
N-(4-butan-2-ylphenyl)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112785909
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78764170
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 17489291
N-cyclopropyl-2-[[2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]acetamide
CID 51209289
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18128987
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylbutoxy)ethyl]acetamide
CID 55882670
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18128997
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 31248777
3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 78764395
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51223089

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide?
The IUPAC name of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide (CID 76855900) is 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide?
The canonical SMILES for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide is CC12CCC(CC1=NNC(=O)CSc1nnc(C3CC3)n1Cc1ccco1)C2(C)C.
What is the InChIKey of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide?
The InChIKey is GKTUJXXFXITWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-21(2)15-8-9-22(21,3)17(11-15)23-24-18(28)13-30-20-26-25-19(14-6-7-14)27(20)12-16-5-4-10-29-16/h4-5,10,14-15H,6-9,11-13H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide?
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide has a molecular weight of 427.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide is sourced from PubChem (CID 76855900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).