N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H22FN5OS — CID 52514636

IUPACN-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(C)[C@@H](c2cccc(F)c2)c2ccccn2)cc1
InChIInChI=1S/C24H22FN5OS/c1-17-9-11-20(12-10-17)30-16-27-28-24(30)32-15-22(31)29(2)23(21-8-3-4-13-26-21)18-6-5-7-19(25)14-18/h3-14,16,23H,15H2,1-2H3/t23-/m0/s1
InChIKeyNFOIPHVFXJEGNX-QHCPKHFHSA-N
MW447.54 g/mol
LogP4.45
Rot. Bonds7

About N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 52514636) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID52514636
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC NameN-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)N(C)[C@@H](c2cccc(F)c2)c2ccccn2)cc1
InChIInChI=1S/C24H22FN5OS/c1-17-9-11-20(12-10-17)30-16-27-28-24(30)32-15-22(31)29(2)23(21-8-3-4-13-26-21)18-6-5-7-19(25)14-18/h3-14,16,23H,15H2,1-2H3/t23-/m0/s1
InChIKeyNFOIPHVFXJEGNX-QHCPKHFHSA-N
XLogP4.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-4-oxobutanamide
CID 52524823
N-[(3-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78766371
1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-phenylurea
CID 95150596
2-(cyclopropylmethoxy)-N-[(R)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methylacetamide
CID 95282605
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 51184209
1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-prop-2-enylurea
CID 95330331
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 51327794
N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methylcyclopentanecarboxamide
CID 95307336
2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 55535169
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide
CID 51932707
N-[(4-tert-butylphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46418624
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164843

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 52514636) is N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)N(C)[C@@H](c2cccc(F)c2)c2ccccn2)cc1.
What is the InChIKey of N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NFOIPHVFXJEGNX-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22FN5OS/c1-17-9-11-20(12-10-17)30-16-27-28-24(30)32-15-22(31)29(2)23(21-8-3-4-13-26-21)18-6-5-7-19(25)14-18/h3-14,16,23H,15H2,1-2H3/t23-/m0/s1.
What are the key properties of N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 447.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-N-methyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 52514636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).