N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C24H22ClN5O2S — CID 17448959

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1
InChIInChI=1S/C24H22ClN5O2S/c1-29(14-20-10-11-21(32-20)16-4-6-18(25)7-5-16)22(31)15-33-24-28-27-23(30(24)19-8-9-19)17-3-2-12-26-13-17/h2-7,10-13,19H,8-9,14-15H2,1H3
InChIKeyUPKMSHNNSXAZPP-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.34
Rot. Bonds8

About N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 17448959) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID17448959
Molecular FormulaC24H22ClN5O2S
Molecular Weight479.99 g/mol
Exact Mass479.12
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1
InChIInChI=1S/C24H22ClN5O2S/c1-29(14-20-10-11-21(32-20)16-4-6-18(25)7-5-16)22(31)15-33-24-28-27-23(30(24)19-8-9-19)17-3-2-12-26-13-17/h2-7,10-13,19H,8-9,14-15H2,1H3
InChIKeyUPKMSHNNSXAZPP-UHFFFAOYSA-N
XLogP5.34
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 8917020
N-cyclopropyl-2-[[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
CID 8918184
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 17481547
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46608751
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1155039
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8917191
3-(N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluoroanilino)propanamide
CID 26970387
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8917309
N-[2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 9319827
N-(2-chloro-3-pyridinyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916897
N-(2-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8915975

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 17448959) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is UPKMSHNNSXAZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c1-29(14-20-10-11-21(32-20)16-4-6-18(25)7-5-16)22(31)15-33-24-28-27-23(30(24)19-8-9-19)17-3-2-12-26-13-17/h2-7,10-13,19H,8-9,14-15H2,1H3.
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 479.99 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 17448959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).