N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C19H16ClN5O2S2 — CID 37082213

IUPACN-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cs1
InChIInChI=1S/C19H16ClN5O2S2/c1-12(26)21-18-22-15(10-28-18)11-29-19-24-23-17(13-4-6-14(20)7-5-13)25(19)9-16-3-2-8-27-16/h2-8,10H,9,11H2,1H3,(H,21,22,26)
InChIKeyVDFWZARGLDTDNX-UHFFFAOYSA-N
MW445.96 g/mol
LogP4.95
Rot. Bonds7

About N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 37082213) has the molecular formula C19H16ClN5O2S2 and a molecular weight of 445.96 g/mol. Its IUPAC name is N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID37082213
Molecular FormulaC19H16ClN5O2S2
Molecular Weight445.96 g/mol
Exact Mass445.04
IUPAC NameN-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cs1
InChIInChI=1S/C19H16ClN5O2S2/c1-12(26)21-18-22-15(10-28-18)11-29-19-24-23-17(13-4-6-14(20)7-5-13)25(19)9-16-3-2-8-27-16/h2-8,10H,9,11H2,1H3,(H,21,22,26)
InChIKeyVDFWZARGLDTDNX-UHFFFAOYSA-N
XLogP4.95
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41155172
N-[4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31625624
N-[1-(4-chlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782669
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 112785860
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2414339
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
CID 55399040
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide
CID 112842683
5-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 9321583
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436
tert-butyl 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2427807

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 37082213) is N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cs1.
What is the InChIKey of N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VDFWZARGLDTDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S2/c1-12(26)21-18-22-15(10-28-18)11-29-19-24-23-17(13-4-6-14(20)7-5-13)25(19)9-16-3-2-8-27-16/h2-8,10H,9,11H2,1H3,(H,21,22,26).
What are the key properties of N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 445.96 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 37082213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).