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

C21H26N6OS — CID 7168560

IUPAC(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)Nc2ccnn2[C@@H](C)CC)nnc1-c1ccccc1
InChIInChI=1S/C21H26N6OS/c1-5-14-26-19(17-10-8-7-9-11-17)24-25-21(26)29-16(4)20(28)23-18-12-13-22-27(18)15(3)6-2/h5,7-13,15-16H,1,6,14H2,2-4H3,(H,23,28)/t15-,16+/m0/s1
InChIKeyWFCAABDHJZOUOZ-JKSUJKDBSA-N
MW410.55 g/mol
LogP4.42
Rot. Bonds9

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

(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7168560) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7168560
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@H](C)C(=O)Nc2ccnn2[C@@H](C)CC)nnc1-c1ccccc1
InChIInChI=1S/C21H26N6OS/c1-5-14-26-19(17-10-8-7-9-11-17)24-25-21(26)29-16(4)20(28)23-18-12-13-22-27(18)15(3)6-2/h5,7-13,15-16H,1,6,14H2,2-4H3,(H,23,28)/t15-,16+/m0/s1
InChIKeyWFCAABDHJZOUOZ-JKSUJKDBSA-N
XLogP4.42
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7168554
(2S)-N-(2-ethoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738051
(2R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7339494
(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7168890
(2R)-N-(2-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738068
(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9487024
4-[[(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168911
4-[[(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168912
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972
(2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738039
(2S)-N-(2-phenylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40808804
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7168560) is (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@H](C)C(=O)Nc2ccnn2[C@@H](C)CC)nnc1-c1ccccc1.
What is the InChIKey of (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is WFCAABDHJZOUOZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-5-14-26-19(17-10-8-7-9-11-17)24-25-21(26)29-16(4)20(28)23-18-12-13-22-27(18)15(3)6-2/h5,7-13,15-16H,1,6,14H2,2-4H3,(H,23,28)/t15-,16+/m0/s1.
What are the key properties of (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 410.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7168560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).