N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H28FN5O4S — CID 996688

IUPACN-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)c(OC)c1
InChIInChI=1S/C24H28FN5O4S/c1-32-18-9-10-20(21(12-18)33-2)27-23(31)15-35-24-29-28-22(30(24)14-19-4-3-11-34-19)13-26-17-7-5-16(25)6-8-17/h5-10,12,19,26H,3-4,11,13-15H2,1-2H3,(H,27,31)/t19-/m1/s1
InChIKeyDXBZMJDCRVKIJF-LJQANCHMSA-N
MW501.58 g/mol
LogP3.96
Rot. Bonds11

About N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 996688) has the molecular formula C24H28FN5O4S and a molecular weight of 501.58 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID996688
Molecular FormulaC24H28FN5O4S
Molecular Weight501.58 g/mol
Exact Mass501.18
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)c(OC)c1
InChIInChI=1S/C24H28FN5O4S/c1-32-18-9-10-20(21(12-18)33-2)27-23(31)15-35-24-29-28-22(30(24)14-19-4-3-11-34-19)13-26-17-7-5-16(25)6-8-17/h5-10,12,19,26H,3-4,11,13-15H2,1-2H3,(H,27,31)/t19-/m1/s1
InChIKeyDXBZMJDCRVKIJF-LJQANCHMSA-N
XLogP3.96
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5144188
N-(5-chloro-2-methylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1141669
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996671
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 1451396
2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142740
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154969
N-(2,5-dimethoxyphenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716242
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151607
N-(2,5-dimethoxyphenyl)-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212476
N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113713
N-(2-methoxyphenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162739

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 996688) is N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DXBZMJDCRVKIJF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28FN5O4S/c1-32-18-9-10-20(21(12-18)33-2)27-23(31)15-35-24-29-28-22(30(24)14-19-4-3-11-34-19)13-26-17-7-5-16(25)6-8-17/h5-10,12,19,26H,3-4,11,13-15H2,1-2H3,(H,27,31)/t19-/m1/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 501.58 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 996688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).