(2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

C16H23N3OS2 — CID 95592122

IUPAC(2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@@H](C)C(=O)NCCSCc1cccs1
InChIInChI=1S/C16H23N3OS2/c1-11(15-12(2)18-19(4)13(15)3)16(20)17-7-9-21-10-14-6-5-8-22-14/h5-6,8,11H,7,9-10H2,1-4H3,(H,17,20)/t11-/m1/s1
InChIKeyPZELGEGDPGUSOC-LLVKDONJSA-N
MW337.51 g/mol
LogP3.25
Rot. Bonds7

About (2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 95592122) has the molecular formula C16H23N3OS2 and a molecular weight of 337.51 g/mol. Its IUPAC name is (2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID95592122
Molecular FormulaC16H23N3OS2
Molecular Weight337.51 g/mol
Exact Mass337.13
IUPAC Name(2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@@H](C)C(=O)NCCSCc1cccs1
InChIInChI=1S/C16H23N3OS2/c1-11(15-12(2)18-19(4)13(15)3)16(20)17-7-9-21-10-14-6-5-8-22-14/h5-6,8,11H,7,9-10H2,1-4H3,(H,17,20)/t11-/m1/s1
InChIKeyPZELGEGDPGUSOC-LLVKDONJSA-N
XLogP3.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiophene-2-carbohydrazide
CID 97001668
1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide
CID 18086697
N-[1-oxo-1-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]propan-2-yl]furan-3-carboxamide
CID 47051551
N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 71935380
(2R)-N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95348451
5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732
(2R)-N-[(2-methoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94796021
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]butanamide
CID 9472061
2-benzyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 119233623
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide
CID 46446404
(2S)-N-[(2R)-2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 97071497
4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46684444

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 95592122) is (2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1[C@@H](C)C(=O)NCCSCc1cccs1.
What is the InChIKey of (2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is PZELGEGDPGUSOC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23N3OS2/c1-11(15-12(2)18-19(4)13(15)3)16(20)17-7-9-21-10-14-6-5-8-22-14/h5-6,8,11H,7,9-10H2,1-4H3,(H,17,20)/t11-/m1/s1.
What are the key properties of (2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 337.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 95592122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).