(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide

C20H28FN5O2S — CID 100840720

IUPAC(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1nnc(COc2ccccc2F)n1N
InChIInChI=1S/C20H28FN5O2S/c1-12-7-6-9-16(13(12)2)23-19(27)14(3)29-20-25-24-18(26(20)22)11-28-17-10-5-4-8-15(17)21/h4-5,8,10,12-14,16H,6-7,9,11,22H2,1-3H3,(H,23,27)/t12-,13+,14+,16-/m1/s1
InChIKeyUGWOALBBMXOSRI-ORIJERBGSA-N
MW421.54 g/mol
LogP3.13
Rot. Bonds7

About (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide

(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide (PubChem CID 100840720) has the molecular formula C20H28FN5O2S and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide
PubChem CID100840720
Molecular FormulaC20H28FN5O2S
Molecular Weight421.54 g/mol
Exact Mass421.19
IUPAC Name(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1nnc(COc2ccccc2F)n1N
InChIInChI=1S/C20H28FN5O2S/c1-12-7-6-9-16(13(12)2)23-19(27)14(3)29-20-25-24-18(26(20)22)11-28-17-10-5-4-8-15(17)21/h4-5,8,10,12-14,16H,6-7,9,11,22H2,1-3H3,(H,23,27)/t12-,13+,14+,16-/m1/s1
InChIKeyUGWOALBBMXOSRI-ORIJERBGSA-N
XLogP3.13
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 124839063
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 4805223
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 40881523
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11924755
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11924754
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 43015712
(2R)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 41081315
(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11941064
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 16542794
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11918134
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 24686326
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 11918299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide (CID 100840720) is (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1nnc(COc2ccccc2F)n1N.
What is the InChIKey of (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide?
The InChIKey is UGWOALBBMXOSRI-ORIJERBGSA-N. The full InChI is InChI=1S/C20H28FN5O2S/c1-12-7-6-9-16(13(12)2)23-19(27)14(3)29-20-25-24-18(26(20)22)11-28-17-10-5-4-8-15(17)21/h4-5,8,10,12-14,16H,6-7,9,11,22H2,1-3H3,(H,23,27)/t12-,13+,14+,16-/m1/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide?
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide has a molecular weight of 421.54 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide is sourced from PubChem (CID 100840720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).