N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H21FN6O3S — CID 23404068

IUPACN-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CSc4n[nH]c(N)n4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21FN6O3S/c1-12(29)24-9-16-10-28(21(30)31-16)15-6-7-17(18(22)8-15)14-4-2-13(3-5-14)11-32-20-25-19(23)26-27-20/h2-8,16H,9-11H2,1H3,(H,24,29)(H3,23,25,26,27)/t16-/m0/s1
InChIKeyKMSUXNDNKGYIIY-INIZCTEOSA-N
MW456.50 g/mol
LogP2.95
Rot. Bonds7

About N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23404068) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID23404068
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC NameN-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CSc4n[nH]c(N)n4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H21FN6O3S/c1-12(29)24-9-16-10-28(21(30)31-16)15-6-7-17(18(22)8-15)14-4-2-13(3-5-14)11-32-20-25-19(23)26-27-20/h2-8,16H,9-11H2,1H3,(H,24,29)(H3,23,25,26,27)/t16-/m0/s1
InChIKeyKMSUXNDNKGYIIY-INIZCTEOSA-N
XLogP2.95
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23404068) is N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CSc4n[nH]c(N)n4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is KMSUXNDNKGYIIY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-12(29)24-9-16-10-28(21(30)31-16)15-6-7-17(18(22)8-15)14-4-2-13(3-5-14)11-32-20-25-19(23)26-27-20/h2-8,16H,9-11H2,1H3,(H,24,29)(H3,23,25,26,27)/t16-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 456.50 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23404068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).