1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone

C26H33ClN4OS — CID 92653491

IUPAC1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone
SMILESC[C@H]1CC(C)(C)NC(=S)N1CC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33ClN4OS/c1-19-17-26(2,3)28-25(33)31(19)18-23(32)29-13-15-30(16-14-29)24(20-7-5-4-6-8-20)21-9-11-22(27)12-10-21/h4-12,19,24H,13-18H2,1-3H3,(H,28,33)/t19-,24+/m0/s1
InChIKeyCJZSNIKYQDIZDJ-YADARESESA-N
MW485.10 g/mol
LogP4.32
Rot. Bonds5

About 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone

1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone (PubChem CID 92653491) has the molecular formula C26H33ClN4OS and a molecular weight of 485.10 g/mol. Its IUPAC name is 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone
PubChem CID92653491
Molecular FormulaC26H33ClN4OS
Molecular Weight485.10 g/mol
Exact Mass484.21
IUPAC Name1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone
SMILESC[C@H]1CC(C)(C)NC(=S)N1CC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33ClN4OS/c1-19-17-26(2,3)28-25(33)31(19)18-23(32)29-13-15-30(16-14-29)24(20-7-5-4-6-8-20)21-9-11-22(27)12-10-21/h4-12,19,24H,13-18H2,1-3H3,(H,28,33)/t19-,24+/m0/s1
InChIKeyCJZSNIKYQDIZDJ-YADARESESA-N
XLogP4.32
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.10
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6R)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone
CID 92653490
1-piperidin-1-yl-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)ethanone
CID 4642075
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
(1R,2R,6S,7R)-4-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98182204
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 46100767
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 24542027
(5S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 31482275
1-[4-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 44516665

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone?
The IUPAC name of 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone (CID 92653491) is 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone is C[C@H]1CC(C)(C)NC(=S)N1CC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone?
The InChIKey is CJZSNIKYQDIZDJ-YADARESESA-N. The full InChI is InChI=1S/C26H33ClN4OS/c1-19-17-26(2,3)28-25(33)31(19)18-23(32)29-13-15-30(16-14-29)24(20-7-5-4-6-8-20)21-9-11-22(27)12-10-21/h4-12,19,24H,13-18H2,1-3H3,(H,28,33)/t19-,24+/m0/s1.
What are the key properties of 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone?
1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone has a molecular weight of 485.10 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]ethanone is sourced from PubChem (CID 92653491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).