(2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

C15H20ClN3OS — CID 95272023

IUPAC(2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)N[C@@H](C)c1ccc(Cl)s1
InChIInChI=1S/C15H20ClN3OS/c1-8(14-10(3)18-19(5)11(14)4)15(20)17-9(2)12-6-7-13(16)21-12/h6-9H,1-5H3,(H,17,20)/t8-,9-/m0/s1
InChIKeyKOZIGIWAHBYLDF-IUCAKERBSA-N
MW325.87 g/mol
LogP3.73
Rot. Bonds4

About (2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 95272023) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID95272023
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name(2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)N[C@@H](C)c1ccc(Cl)s1
InChIInChI=1S/C15H20ClN3OS/c1-8(14-10(3)18-19(5)11(14)4)15(20)17-9(2)12-6-7-13(16)21-12/h6-9H,1-5H3,(H,17,20)/t8-,9-/m0/s1
InChIKeyKOZIGIWAHBYLDF-IUCAKERBSA-N
XLogP3.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 95272023) is (2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1[C@H](C)C(=O)N[C@@H](C)c1ccc(Cl)s1.
What is the InChIKey of (2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is KOZIGIWAHBYLDF-IUCAKERBSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-8(14-10(3)18-19(5)11(14)4)15(20)17-9(2)12-6-7-13(16)21-12/h6-9H,1-5H3,(H,17,20)/t8-,9-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 325.87 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 95272023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).