(2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide

C20H30N4OS — CID 129328845

IUPAC(2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide
SMILESCCN1CCC[C@@H](CN(C)C(=O)[C@H](C)c2cccs2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C20H30N4OS/c1-5-24-10-6-8-16(19(24)17-12-21-23(4)14-17)13-22(3)20(25)15(2)18-9-7-11-26-18/h7,9,11-12,14-16,19H,5-6,8,10,13H2,1-4H3/t15-,16+,19-/m1/s1
InChIKeyCMPORNGSMHYTHN-JTDSTZFVSA-N
MW374.55 g/mol
LogP3.52
Rot. Bonds6

About (2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide

(2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide (PubChem CID 129328845) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is (2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide
PubChem CID129328845
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name(2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide
SMILESCCN1CCC[C@@H](CN(C)C(=O)[C@H](C)c2cccs2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C20H30N4OS/c1-5-24-10-6-8-16(19(24)17-12-21-23(4)14-17)13-22(3)20(25)15(2)18-9-7-11-26-18/h7,9,11-12,14-16,19H,5-6,8,10,13H2,1-4H3/t15-,16+,19-/m1/s1
InChIKeyCMPORNGSMHYTHN-JTDSTZFVSA-N
XLogP3.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-thiophen-2-ylpropanamide
CID 129340191
(2R)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpropanamide
CID 129331889
2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 166427750
2-acetamido-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylacetamide
CID 128992181
N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 128991489
1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1-methyl-3-pyridin-3-ylurea
CID 128965192
(3R)-1-acetyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 129329559
N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 128993545
4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide
CID 129005481
N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide
CID 129006504
1-[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 128999095
N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-(oxan-2-yl)propanamide
CID 129000677

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide (CID 129328845) is (2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide is CCN1CCC[C@@H](CN(C)C(=O)[C@H](C)c2cccs2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide?
The InChIKey is CMPORNGSMHYTHN-JTDSTZFVSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-5-24-10-6-8-16(19(24)17-12-21-23(4)14-17)13-22(3)20(25)15(2)18-9-7-11-26-18/h7,9,11-12,14-16,19H,5-6,8,10,13H2,1-4H3/t15-,16+,19-/m1/s1.
What are the key properties of (2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide?
(2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide has a molecular weight of 374.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide is sourced from PubChem (CID 129328845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).