5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride

C18H28ClN3O2S — CID 154899246

IUPAC5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCSCCCN1C[C@H](NC(=O)c2cc(C3CC3)on2)[C@@H](C2CC2)C1.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-24-8-2-7-21-10-14(12-3-4-12)16(11-21)19-18(22)15-9-17(23-20-15)13-5-6-13;/h9,12-14,16H,2-8,10-11H2,1H3,(H,19,22);1H/t14-,16+;/m1./s1
InChIKeyKEQWJSMWGFLTCW-XMZRARIVSA-N
MW385.96 g/mol
LogP3.17
Rot. Bonds8

About 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride

5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride (PubChem CID 154899246) has the molecular formula C18H28ClN3O2S and a molecular weight of 385.96 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride
PubChem CID154899246
Molecular FormulaC18H28ClN3O2S
Molecular Weight385.96 g/mol
Exact Mass385.16
IUPAC Name5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCSCCCN1C[C@H](NC(=O)c2cc(C3CC3)on2)[C@@H](C2CC2)C1.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-24-8-2-7-21-10-14(12-3-4-12)16(11-21)19-18(22)15-9-17(23-20-15)13-5-6-13;/h9,12-14,16H,2-8,10-11H2,1H3,(H,19,22);1H/t14-,16+;/m1./s1
InChIKeyKEQWJSMWGFLTCW-XMZRARIVSA-N
XLogP3.17
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride?
The IUPAC name of 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride (CID 154899246) is 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride?
The canonical SMILES for 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride is CSCCCN1C[C@H](NC(=O)c2cc(C3CC3)on2)[C@@H](C2CC2)C1.Cl.
What is the InChIKey of 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride?
The InChIKey is KEQWJSMWGFLTCW-XMZRARIVSA-N. The full InChI is InChI=1S/C18H27N3O2S.ClH/c1-24-8-2-7-21-10-14(12-3-4-12)16(11-21)19-18(22)15-9-17(23-20-15)13-5-6-13;/h9,12-14,16H,2-8,10-11H2,1H3,(H,19,22);1H/t14-,16+;/m1./s1.
What are the key properties of 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride?
5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride has a molecular weight of 385.96 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 154899246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).