[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone

C24H28N2OS2 — CID 92706027

IUPAC[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)C3=Cc4sc5c(c4CS3)CCCC5)C[C@@H]2C)c1
InChIInChI=1S/C24H28N2OS2/c1-16-6-5-7-18(12-16)26-11-10-25(14-17(26)2)24(27)23-13-22-20(15-28-23)19-8-3-4-9-21(19)29-22/h5-7,12-13,17H,3-4,8-11,14-15H2,1-2H3/t17-/m0/s1
InChIKeyOZGRHHMJNJKGQZ-KRWDZBQOSA-N
MW424.64 g/mol
LogP5.26
Rot. Bonds2

About [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone

[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone (PubChem CID 92706027) has the molecular formula C24H28N2OS2 and a molecular weight of 424.64 g/mol. Its IUPAC name is [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone
PubChem CID92706027
Molecular FormulaC24H28N2OS2
Molecular Weight424.64 g/mol
Exact Mass424.16
IUPAC Name[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)C3=Cc4sc5c(c4CS3)CCCC5)C[C@@H]2C)c1
InChIInChI=1S/C24H28N2OS2/c1-16-6-5-7-18(12-16)26-11-10-25(14-17(26)2)24(27)23-13-22-20(15-28-23)19-8-3-4-9-21(19)29-22/h5-7,12-13,17H,3-4,8-11,14-15H2,1-2H3/t17-/m0/s1
InChIKeyOZGRHHMJNJKGQZ-KRWDZBQOSA-N
XLogP5.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
(1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92711839
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 59382198
3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 3796874
3-methyl-6-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 95075781
3-methyl-6-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 53094508
(1R,2R,6R,7R)-4-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129424521
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10320792
[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone
CID 92662326

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone?
The IUPAC name of [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone (CID 92706027) is [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone?
The canonical SMILES for [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone is Cc1cccc(N2CCN(C(=O)C3=Cc4sc5c(c4CS3)CCCC5)C[C@@H]2C)c1.
What is the InChIKey of [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone?
The InChIKey is OZGRHHMJNJKGQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N2OS2/c1-16-6-5-7-18(12-16)26-11-10-25(14-17(26)2)24(27)23-13-22-20(15-28-23)19-8-3-4-9-21(19)29-22/h5-7,12-13,17H,3-4,8-11,14-15H2,1-2H3/t17-/m0/s1.
What are the key properties of [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone?
[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone has a molecular weight of 424.64 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone is sourced from PubChem (CID 92706027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).