(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C19H27N5O2S — CID 8815206

IUPAC(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCSc1ccccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C19H27N5O2S/c1-12-18(13(2)24(5)22-12)21-19(26)14(3)23(4)11-17(25)20-15-9-7-8-10-16(15)27-6/h7-10,14H,11H2,1-6H3,(H,20,25)(H,21,26)/t14-/m0/s1
InChIKeyOCHZKJTTWGMDMK-AWEZNQCLSA-N
MW389.53 g/mol
LogP2.66
Rot. Bonds7

About (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 8815206) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID8815206
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCSc1ccccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C19H27N5O2S/c1-12-18(13(2)24(5)22-12)21-19(26)14(3)23(4)11-17(25)20-15-9-7-8-10-16(15)27-6/h7-10,14H,11H2,1-6H3,(H,20,25)(H,21,26)/t14-/m0/s1
InChIKeyOCHZKJTTWGMDMK-AWEZNQCLSA-N
XLogP2.66
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 78676271
(2R)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8847225
(2R)-N-ethyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 8814350
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8594523
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46561779
(2R)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8911415
(2R)-N-(2-methoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 7986544
(2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 9105046
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 4879334
2-[1-(2-chlorophenyl)ethyl-methylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60505510
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1-phenylbutyl)propanamide
CID 60516440
(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 8815206) is (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is CSc1ccccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1c(C)nn(C)c1C.
What is the InChIKey of (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is OCHZKJTTWGMDMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-12-18(13(2)24(5)22-12)21-19(26)14(3)23(4)11-17(25)20-15-9-7-8-10-16(15)27-6/h7-10,14H,11H2,1-6H3,(H,20,25)(H,21,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 389.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 8815206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).