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

C21H31N5O2S — CID 11924754

IUPAC(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESCCOc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)n2N)cc1
InChIInChI=1S/C21H31N5O2S/c1-5-28-17-11-9-16(10-12-17)19-24-25-21(26(19)22)29-15(4)20(27)23-18-8-6-7-13(2)14(18)3/h9-15,18H,5-8,22H2,1-4H3,(H,23,27)/t13-,14-,15+,18+/m0/s1
InChIKeyOYMDOSUNOJXWMZ-OIPACUDHSA-N
MW417.58 g/mol
LogP3.48
Rot. Bonds7

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

(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide (PubChem CID 11924754) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
PubChem CID11924754
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESCCOc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)n2N)cc1
InChIInChI=1S/C21H31N5O2S/c1-5-28-17-11-9-16(10-12-17)19-24-25-21(26(19)22)29-15(4)20(27)23-18-8-6-7-13(2)14(18)3/h9-15,18H,5-8,22H2,1-4H3,(H,23,27)/t13-,14-,15+,18+/m0/s1
InChIKeyOYMDOSUNOJXWMZ-OIPACUDHSA-N
XLogP3.48
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(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-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11918134
(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-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11908078
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 9002816
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11919628
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7561883
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 4805223
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 42972577
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7561887
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide (CID 11924754) is (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide is CCOc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)n2N)cc1.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
The InChIKey is OYMDOSUNOJXWMZ-OIPACUDHSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-5-28-17-11-9-16(10-12-17)19-24-25-21(26(19)22)29-15(4)20(27)23-18-8-6-7-13(2)14(18)3/h9-15,18H,5-8,22H2,1-4H3,(H,23,27)/t13-,14-,15+,18+/m0/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide?
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide has a molecular weight of 417.58 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide is sourced from PubChem (CID 11924754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).