(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C21H26N4OS — CID 8869717

IUPAC(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1ccc([C@H](N[C@H](C)C(=O)Nc2c(C)nn(C)c2C)c2cccs2)cc1
InChIInChI=1S/C21H26N4OS/c1-13-8-10-17(11-9-13)20(18-7-6-12-27-18)22-15(3)21(26)23-19-14(2)24-25(5)16(19)4/h6-12,15,20,22H,1-5H3,(H,23,26)/t15-,20+/m1/s1
InChIKeyWHMCIUGQCYMNES-QRWLVFNGSA-N
MW382.53 g/mol
LogP4.11
Rot. Bonds6

About (2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 8869717) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is (2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID8869717
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1ccc([C@H](N[C@H](C)C(=O)Nc2c(C)nn(C)c2C)c2cccs2)cc1
InChIInChI=1S/C21H26N4OS/c1-13-8-10-17(11-9-13)20(18-7-6-12-27-18)22-15(3)21(26)23-19-14(2)24-25(5)16(19)4/h6-12,15,20,22H,1-5H3,(H,23,26)/t15-,20+/m1/s1
InChIKeyWHMCIUGQCYMNES-QRWLVFNGSA-N
XLogP4.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8866707
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8869335
(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9052433
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8869706
(2R)-N-(4-acetamidophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051953
(2S)-N-(4-acetamidophenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051950
(2S)-N-(3-methylphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052277
(2R)-N-(3-acetylphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051976
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052242
(2S)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8599075
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052115
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate
CID 8648821

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 8869717) is (2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1ccc([C@H](N[C@H](C)C(=O)Nc2c(C)nn(C)c2C)c2cccs2)cc1.
What is the InChIKey of (2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is WHMCIUGQCYMNES-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-13-8-10-17(11-9-13)20(18-7-6-12-27-18)22-15(3)21(26)23-19-14(2)24-25(5)16(19)4/h6-12,15,20,22H,1-5H3,(H,23,26)/t15-,20+/m1/s1.
What are the key properties of (2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 382.53 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 8869717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).