N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide

C23H28FN5O3S — CID 979435

IUPACN-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(CNn2cnnc2SCc2ccccc2F)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C23H28FN5O3S/c1-23(2,3)27-21(30)13-32-19-10-9-16(11-20(19)31-4)12-26-29-15-25-28-22(29)33-14-17-7-5-6-8-18(17)24/h5-11,15,26H,12-14H2,1-4H3,(H,27,30)
InChIKeyKOZZMWGSQWAALL-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.76
Rot. Bonds10

About N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide

N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 979435) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide
PubChem CID979435
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC NameN-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(CNn2cnnc2SCc2ccccc2F)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C23H28FN5O3S/c1-23(2,3)27-21(30)13-32-19-10-9-16(11-20(19)31-4)12-26-29-15-25-28-22(29)33-14-17-7-5-6-8-18(17)24/h5-11,15,26H,12-14H2,1-4H3,(H,27,30)
InChIKeyKOZZMWGSQWAALL-UHFFFAOYSA-N
XLogP3.76
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide (CID 979435) is N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide is COc1cc(CNn2cnnc2SCc2ccccc2F)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is KOZZMWGSQWAALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-23(2,3)27-21(30)13-32-19-10-9-16(11-20(19)31-4)12-26-29-15-25-28-22(29)33-14-17-7-5-6-8-18(17)24/h5-11,15,26H,12-14H2,1-4H3,(H,27,30).
What are the key properties of N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide?
N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 473.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[[3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 979435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).