(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H26N4O2S — CID 7896701

IUPAC(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C22H26N4O2S/c1-5-14(2)18-8-6-7-9-19(18)23-21(27)15(3)29-22-24-20(25-26-22)16-10-12-17(28-4)13-11-16/h6-15H,5H2,1-4H3,(H,23,27)(H,24,25,26)/t14-,15+/m0/s1
InChIKeyULEWAGGTSPOVTN-LSDHHAIUSA-N
MW410.54 g/mol
LogP5.11
Rot. Bonds8

About (2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7896701) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7896701
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C22H26N4O2S/c1-5-14(2)18-8-6-7-9-19(18)23-21(27)15(3)29-22-24-20(25-26-22)16-10-12-17(28-4)13-11-16/h6-15H,5H2,1-4H3,(H,23,27)(H,24,25,26)/t14-,15+/m0/s1
InChIKeyULEWAGGTSPOVTN-LSDHHAIUSA-N
XLogP5.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9292663
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907596
(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
(2S)-N-(2,5-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986294
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7538237
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908423
(2S)-N-(2-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738836
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78722585
N-(9-ethylcarbazol-3-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16541710
(2R)-N-(2-cyanophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7538229
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46623615

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7896701) is (2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1n[nH]c(-c2ccc(OC)cc2)n1.
What is the InChIKey of (2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ULEWAGGTSPOVTN-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-5-14(2)18-8-6-7-9-19(18)23-21(27)15(3)29-22-24-20(25-26-22)16-10-12-17(28-4)13-11-16/h6-15H,5H2,1-4H3,(H,23,27)(H,24,25,26)/t14-,15+/m0/s1.
What are the key properties of (2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 410.54 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7896701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).