(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one

C31H35N3O2S — CID 59883337

IUPAC(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CSC[C@@H](N)C(=O)N2CCC(=C3c4ccc(C)cc4CCc4cccnc43)CC2)cc1
InChIInChI=1S/C31H35N3O2S/c1-21-5-12-27-25(18-21)9-8-24-4-3-15-33-30(24)29(27)23-13-16-34(17-14-23)31(35)28(32)20-37-19-22-6-10-26(36-2)11-7-22/h3-7,10-12,15,18,28H,8-9,13-14,16-17,19-20,32H2,1-2H3/t28-/m1/s1
InChIKeyHKMNGTGWIKZFKL-MUUNZHRXSA-N
MW513.71 g/mol
LogP5.18
Rot. Bonds6

About (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one

(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one (PubChem CID 59883337) has the molecular formula C31H35N3O2S and a molecular weight of 513.71 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one
PubChem CID59883337
Molecular FormulaC31H35N3O2S
Molecular Weight513.71 g/mol
Exact Mass513.24
IUPAC Name(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CSC[C@@H](N)C(=O)N2CCC(=C3c4ccc(C)cc4CCc4cccnc43)CC2)cc1
InChIInChI=1S/C31H35N3O2S/c1-21-5-12-27-25(18-21)9-8-24-4-3-15-33-30(24)29(27)23-13-16-34(17-14-23)31(35)28(32)20-37-19-22-6-10-26(36-2)11-7-22/h3-7,10-12,15,18,28H,8-9,13-14,16-17,19-20,32H2,1-2H3/t28-/m1/s1
InChIKeyHKMNGTGWIKZFKL-MUUNZHRXSA-N
XLogP5.18
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

4-[2-(4-Methoxyphenyl)phenyl]-N-(2-pyridinylmethyl)-1-piperazinehexanamide
CID 71062035
N1-(4-methoxyphenethyl)-N2-(2-(4-phenylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl)oxalamide
CID 16017376
N-[(4-methylphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 49786639
N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(2-phenylethyl)piperidine-4-carboxamide
CID 49795664
1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 134803536
tert-butyl N-[(2S)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 44331590
(2S)-2-amino-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-[(4-methoxyphenyl)methylsulfanyl]propan-1-one
CID 44331924
1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-N-[(3-methyl-2-pyridinyl)-phenylmethyl]piperidine-4-carboxamide
CID 132453280
1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-N-(2-pyridin-2-ylethyl)piperidine-2-carboxamide
CID 134802351
(E)-8-(4-methoxyphenyl)-7-phenyl-N-(pyridin-2-ylmethyl)non-7-enamide
CID 156018214
2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine
CID 175666080
2-[[2-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]sulfanyl]ethylamino]methyl]-N,N-dimethylpyridin-4-amine
CID 176419560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one (CID 59883337) is (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one is COc1ccc(CSC[C@@H](N)C(=O)N2CCC(=C3c4ccc(C)cc4CCc4cccnc43)CC2)cc1.
What is the InChIKey of (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one?
The InChIKey is HKMNGTGWIKZFKL-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H35N3O2S/c1-21-5-12-27-25(18-21)9-8-24-4-3-15-33-30(24)29(27)23-13-16-34(17-14-23)31(35)28(32)20-37-19-22-6-10-26(36-2)11-7-22/h3-7,10-12,15,18,28H,8-9,13-14,16-17,19-20,32H2,1-2H3/t28-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one?
(2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one has a molecular weight of 513.71 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-1-[4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59883337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).