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

C23H33N3O2S — CID 22884059

IUPAC[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCCCOCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIInChI=1S/C23H33N3O2S/c1-2-13-28-14-10-20-16-26(12-11-25(20)15-19(24)17-29)23(27)22-9-5-7-18-6-3-4-8-21(18)22/h3-9,19-20,29H,2,10-17,24H2,1H3/t19-,20+/m1/s1
InChIKeyJPUHRBSBSUPDKP-UXHICEINSA-N
MW415.60 g/mol
LogP3.04
Rot. Bonds9

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

[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 22884059) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
PubChem CID22884059
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESCCCOCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIInChI=1S/C23H33N3O2S/c1-2-13-28-14-10-20-16-26(12-11-25(20)15-19(24)17-29)23(27)22-9-5-7-18-6-3-4-8-21(18)22/h3-9,19-20,29H,2,10-17,24H2,1H3/t19-,20+/m1/s1
InChIKeyJPUHRBSBSUPDKP-UXHICEINSA-N
XLogP3.04
TPSA58.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 172716930
[4-[2-amino-3-(2-phenylmethoxyphenyl)propyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 11663795
[4-(2-amino-3-sulfanylpropyl)-3-(2-methylsulfanylethyl)piperazin-1-yl]-(2,3-dimethylphenyl)methanone;dihydrochloride
CID 18932979
butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate
CID 22941020
[(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride
CID 22941045
2-amino-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pentan-1-one
CID 75418356
(3R)-N-ethoxy-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 31099034
[3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 11603248
[(3S)-4-[(3-benzylimidazol-4-yl)methyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 15390963
[(3S)-3-butyl-4-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 15390969
(3-methylpiperidin-1-yl)-naphthalen-1-ylmethanone
CID 4284306
tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate
CID 67797247

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone (CID 22884059) is [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone is CCCOCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS.
What is the InChIKey of [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is JPUHRBSBSUPDKP-UXHICEINSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-2-13-28-14-10-20-16-26(12-11-25(20)15-19(24)17-29)23(27)22-9-5-7-18-6-3-4-8-21(18)22/h3-9,19-20,29H,2,10-17,24H2,1H3/t19-,20+/m1/s1.
What are the key properties of [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone?
[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 415.60 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 22884059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).