N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H21ClN4O2S2 — CID 46822647

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CC1)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C23H21ClN4O2S2/c24-16-5-3-15(4-6-16)20-10-9-18(30-20)13-25-22(29)14-32-23-27-26-21(28(23)17-7-8-17)12-19-2-1-11-31-19/h1-6,9-11,17H,7-8,12-14H2,(H,25,29)
InChIKeyPGGYUDIEVBMDKP-UHFFFAOYSA-N
MW485.03 g/mol
LogP5.59
Rot. Bonds9

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

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46822647) has the molecular formula C23H21ClN4O2S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46822647
Molecular FormulaC23H21ClN4O2S2
Molecular Weight485.03 g/mol
Exact Mass484.08
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1C1CC1)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C23H21ClN4O2S2/c24-16-5-3-15(4-6-16)20-10-9-18(30-20)13-25-22(29)14-32-23-27-26-21(28(23)17-7-8-17)12-19-2-1-11-31-19/h1-6,9-11,17H,7-8,12-14H2,(H,25,29)
InChIKeyPGGYUDIEVBMDKP-UHFFFAOYSA-N
XLogP5.59
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 33479991
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7662630
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4789835
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2623440
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40684509
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46627343
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8645026
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7649390
N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 52546860
N-carbamoyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2623444
N-(4-bromo-2-chlorophenyl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46670020
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2098990

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46822647) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2cccs2)n1C1CC1)NCc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PGGYUDIEVBMDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S2/c24-16-5-3-15(4-6-16)20-10-9-18(30-20)13-25-22(29)14-32-23-27-26-21(28(23)17-7-8-17)12-19-2-1-11-31-19/h1-6,9-11,17H,7-8,12-14H2,(H,25,29).
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 485.03 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 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-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46822647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).