benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

C33H38N4O2S — CID 138464557

IUPACbenzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILESC[C@H]1C2CCN(C(=O)OCc3ccccc3)C1c1cc(N3CCN(C(=S)NCCc4ccccc4)CC3)ccc12
InChIInChI=1S/C33H38N4O2S/c1-24-28-15-17-37(33(38)39-23-26-10-6-3-7-11-26)31(24)30-22-27(12-13-29(28)30)35-18-20-36(21-19-35)32(40)34-16-14-25-8-4-2-5-9-25/h2-13,22,24,28,31H,14-21,23H2,1H3,(H,34,40)/t24-,28?,31?/m0/s1
InChIKeyRVUKHOYMKACNBY-HSZGREIDSA-N
MW554.76 g/mol
LogP5.74
Rot. Bonds6

About benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 138464557) has the molecular formula C33H38N4O2S and a molecular weight of 554.76 g/mol. Its IUPAC name is benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

Compound Namebenzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
PubChem CID138464557
Molecular FormulaC33H38N4O2S
Molecular Weight554.76 g/mol
Exact Mass554.27
IUPAC Namebenzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILESC[C@H]1C2CCN(C(=O)OCc3ccccc3)C1c1cc(N3CCN(C(=S)NCCc4ccccc4)CC3)ccc12
InChIInChI=1S/C33H38N4O2S/c1-24-28-15-17-37(33(38)39-23-26-10-6-3-7-11-26)31(24)30-22-27(12-13-29(28)30)35-18-20-36(21-19-35)32(40)34-16-14-25-8-4-2-5-9-25/h2-13,22,24,28,31H,14-21,23H2,1H3,(H,34,40)/t24-,28?,31?/m0/s1
InChIKeyRVUKHOYMKACNBY-HSZGREIDSA-N
XLogP5.74
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate with MolForge

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Related Compounds

benzyl (1R,8S)-4-[4-[(4-methoxy-2-methylphenyl)carbamothioyl]piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576926
benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 138464741
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
CID 4994947
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576796
benzyl (1R)-5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067811
benzyl (1R,8S)-5-(4-cyclobutylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370934
benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 155769118
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
CID 130303002

Frequently Asked Questions

What is the IUPAC name of benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The IUPAC name of benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 138464557) is benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.
What is the SMILES notation for benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The canonical SMILES for benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is C[C@H]1C2CCN(C(=O)OCc3ccccc3)C1c1cc(N3CCN(C(=S)NCCc4ccccc4)CC3)ccc12.
What is the InChIKey of benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The InChIKey is RVUKHOYMKACNBY-HSZGREIDSA-N. The full InChI is InChI=1S/C33H38N4O2S/c1-24-28-15-17-37(33(38)39-23-26-10-6-3-7-11-26)31(24)30-22-27(12-13-29(28)30)35-18-20-36(21-19-35)32(40)34-16-14-25-8-4-2-5-9-25/h2-13,22,24,28,31H,14-21,23H2,1H3,(H,34,40)/t24-,28?,31?/m0/s1.
What are the key properties of benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 554.76 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (12S)-12-methyl-5-[4-(2-phenylethylcarbamothioyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 138464557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).