N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide

C17H26N2O2S — CID 72853456

IUPACN-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)c2csc(C(C)C)c2)[C@@H](C(C)C)C1
InChIInChI=1S/C17H26N2O2S/c1-10(2)14-7-19(12(5)20)8-15(14)18-17(21)13-6-16(11(3)4)22-9-13/h6,9-11,14-15H,7-8H2,1-5H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyXKJSLBDCTANKOZ-CABCVRRESA-N
MW322.47 g/mol
LogP3.10
Rot. Bonds4

About N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide

N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide (PubChem CID 72853456) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide
PubChem CID72853456
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)c2csc(C(C)C)c2)[C@@H](C(C)C)C1
InChIInChI=1S/C17H26N2O2S/c1-10(2)14-7-19(12(5)20)8-15(14)18-17(21)13-6-16(11(3)4)22-9-13/h6,9-11,14-15H,7-8H2,1-5H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyXKJSLBDCTANKOZ-CABCVRRESA-N
XLogP3.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide (CID 72853456) is N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide is CC(=O)N1C[C@H](NC(=O)c2csc(C(C)C)c2)[C@@H](C(C)C)C1.
What is the InChIKey of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide?
The InChIKey is XKJSLBDCTANKOZ-CABCVRRESA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-10(2)14-7-19(12(5)20)8-15(14)18-17(21)13-6-16(11(3)4)22-9-13/h6,9-11,14-15H,7-8H2,1-5H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide?
N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-acetyl-4-propan-2-ylpyrrolidin-3-yl]-5-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 72853456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).