N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H20N4OS2 — CID 18291690

IUPACN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(C(NC(=O)CSc2ncn(-c3ccccc3)n2)c2cccs2)cc1
InChIInChI=1S/C22H20N4OS2/c1-16-9-11-17(12-10-16)21(19-8-5-13-28-19)24-20(27)14-29-22-23-15-26(25-22)18-6-3-2-4-7-18/h2-13,15,21H,14H2,1H3,(H,24,27)
InChIKeyBWKLDECJPBQSIZ-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.64
Rot. Bonds7

About N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 18291690) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID18291690
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC NameN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(C(NC(=O)CSc2ncn(-c3ccccc3)n2)c2cccs2)cc1
InChIInChI=1S/C22H20N4OS2/c1-16-9-11-17(12-10-16)21(19-8-5-13-28-19)24-20(27)14-29-22-23-15-26(25-22)18-6-3-2-4-7-18/h2-13,15,21H,14H2,1H3,(H,24,27)
InChIKeyBWKLDECJPBQSIZ-UHFFFAOYSA-N
XLogP4.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824564
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8806674
N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55496149
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18141073
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40986235
4,5,6-trimethyl-2-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 24668708
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46626848
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24607940
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824508
N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587154
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide
CID 8854781
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46607871

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 18291690) is N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(C(NC(=O)CSc2ncn(-c3ccccc3)n2)c2cccs2)cc1.
What is the InChIKey of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BWKLDECJPBQSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-16-9-11-17(12-10-16)21(19-8-5-13-28-19)24-20(27)14-29-22-23-15-26(25-22)18-6-3-2-4-7-18/h2-13,15,21H,14H2,1H3,(H,24,27).
What are the key properties of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 420.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 18291690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).