N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H30FN5O2S — CID 3525609

IUPACN-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1
InChIInChI=1S/C25H30FN5O2S/c1-16-6-4-7-17(2)23(16)28-24(32)18(3)34-25-30-29-22(31(25)15-21-8-5-13-33-21)14-27-20-11-9-19(26)10-12-20/h4,6-7,9-12,18,21,27H,5,8,13-15H2,1-3H3,(H,28,32)
InChIKeyZKSCDCXKWHLCOY-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.94
Rot. Bonds9

About N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3525609) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID3525609
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC NameN-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1
InChIInChI=1S/C25H30FN5O2S/c1-16-6-4-7-17(2)23(16)28-24(32)18(3)34-25-30-29-22(31(25)15-21-8-5-13-33-21)14-27-20-11-9-19(26)10-12-20/h4,6-7,9-12,18,21,27H,5,8,13-15H2,1-3H3,(H,28,32)
InChIKeyZKSCDCXKWHLCOY-UHFFFAOYSA-N
XLogP4.94
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151607
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014574
(2S)-N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1170257
N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5144188
2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3142740
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 18286462
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46623063
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40986561
N-benzyl-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168412
(2R)-N-cyclopropyl-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7252263

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3525609) is N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1cccc(C)c1NC(=O)C(C)Sc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZKSCDCXKWHLCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-16-6-4-7-17(2)23(16)28-24(32)18(3)34-25-30-29-22(31(25)15-21-8-5-13-33-21)14-27-20-11-9-19(26)10-12-20/h4,6-7,9-12,18,21,27H,5,8,13-15H2,1-3H3,(H,28,32).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 483.61 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3525609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).