N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide

C16H24N4OS — CID 95759748

IUPACN-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cnn([C@@H](C)[C@@H](C)NCC(=O)N(C)Cc2cccs2)c1
InChIInChI=1S/C16H24N4OS/c1-12-8-18-20(10-12)14(3)13(2)17-9-16(21)19(4)11-15-6-5-7-22-15/h5-8,10,13-14,17H,9,11H2,1-4H3/t13-,14+/m1/s1
InChIKeyYFTAVNPEKKCXIB-KGLIPLIRSA-N
MW320.46 g/mol
LogP2.45
Rot. Bonds7

About N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide

N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 95759748) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID95759748
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC NameN-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cnn([C@@H](C)[C@@H](C)NCC(=O)N(C)Cc2cccs2)c1
InChIInChI=1S/C16H24N4OS/c1-12-8-18-20(10-12)14(3)13(2)17-9-16(21)19(4)11-15-6-5-7-22-15/h5-8,10,13-14,17H,9,11H2,1-4H3/t13-,14+/m1/s1
InChIKeyYFTAVNPEKKCXIB-KGLIPLIRSA-N
XLogP2.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]acetamide
CID 95354727
N-methyl-3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 91960467
2-[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]-N-(2-thiophen-2-ylethyl)acetamide
CID 95349347
N-methyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 110733634
N-(furan-2-ylmethyl)-N-methyl-2-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]acetamide
CID 95306746
3-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 115139118
2-[1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684363
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 80742497
(2S)-2-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethoxy]propanoic acid
CID 104876158
2-ethyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid
CID 79803856
4-[[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]amino]butanoic acid
CID 43473843
3-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-[(1S)-1-phenylethyl]propanamide
CID 95614058

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 95759748) is N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide is Cc1cnn([C@@H](C)[C@@H](C)NCC(=O)N(C)Cc2cccs2)c1.
What is the InChIKey of N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is YFTAVNPEKKCXIB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-12-8-18-20(10-12)14(3)13(2)17-9-16(21)19(4)11-15-6-5-7-22-15/h5-8,10,13-14,17H,9,11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide?
N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 320.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 95759748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).