(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide

C23H33N3O3S — CID 128974292

IUPAC(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide
SMILESCOCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NC(C)c1ccc(SC(C)C)cc1
InChIInChI=1S/C23H33N3O3S/c1-16(2)30-19-8-6-18(7-9-19)17(3)25-23(27)20-11-15-29-22(20)21-10-12-24-26(21)13-5-14-28-4/h6-10,12,16-17,20,22H,5,11,13-15H2,1-4H3,(H,25,27)/t17?,20-,22-/m0/s1
InChIKeyFKVXATOOJCGDPE-FYQYPFLCSA-N
MW431.60 g/mol
LogP4.38
Rot. Bonds10

About (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide

(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide (PubChem CID 128974292) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide
PubChem CID128974292
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide
SMILESCOCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NC(C)c1ccc(SC(C)C)cc1
InChIInChI=1S/C23H33N3O3S/c1-16(2)30-19-8-6-18(7-9-19)17(3)25-23(27)20-11-15-29-22(20)21-10-12-24-26(21)13-5-14-28-4/h6-10,12,16-17,20,22H,5,11,13-15H2,1-4H3,(H,25,27)/t17?,20-,22-/m0/s1
InChIKeyFKVXATOOJCGDPE-FYQYPFLCSA-N
XLogP4.38
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide (CID 128974292) is (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide is COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NC(C)c1ccc(SC(C)C)cc1.
What is the InChIKey of (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide?
The InChIKey is FKVXATOOJCGDPE-FYQYPFLCSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-16(2)30-19-8-6-18(7-9-19)17(3)25-23(27)20-11-15-29-22(20)21-10-12-24-26(21)13-5-14-28-4/h6-10,12,16-17,20,22H,5,11,13-15H2,1-4H3,(H,25,27)/t17?,20-,22-/m0/s1.
What are the key properties of (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide?
(2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide has a molecular weight of 431.60 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(3-methoxypropyl)pyrazol-3-yl]-N-[1-(4-propan-2-ylsulfanylphenyl)ethyl]oxolane-3-carboxamide is sourced from PubChem (CID 128974292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).