[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone

C22H31N3OS — CID 20638589

IUPAC[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIInChI=1S/C22H31N3OS/c1-2-3-9-19-15-25(13-12-24(19)14-18(23)16-27)22(26)21-11-6-8-17-7-4-5-10-20(17)21/h4-8,10-11,18-19,27H,2-3,9,12-16,23H2,1H3/t18-,19+/m1/s1
InChIKeyBICXECMCJCNEDG-MOPGFXCFSA-N
MW385.58 g/mol
LogP3.41
Rot. Bonds7

About [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone

[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 20638589) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
PubChem CID20638589
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIInChI=1S/C22H31N3OS/c1-2-3-9-19-15-25(13-12-24(19)14-18(23)16-27)22(26)21-11-6-8-17-7-4-5-10-20(17)21/h4-8,10-11,18-19,27H,2-3,9,12-16,23H2,1H3/t18-,19+/m1/s1
InChIKeyBICXECMCJCNEDG-MOPGFXCFSA-N
XLogP3.41
TPSA49.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone (CID 20638589) is [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone is CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS.
What is the InChIKey of [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is BICXECMCJCNEDG-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-2-3-9-19-15-25(13-12-24(19)14-18(23)16-27)22(26)21-11-6-8-17-7-4-5-10-20(17)21/h4-8,10-11,18-19,27H,2-3,9,12-16,23H2,1H3/t18-,19+/m1/s1.
What are the key properties of [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone?
[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 385.58 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 20638589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).