(4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone

C22H28N2OS2 — CID 20963478

IUPAC(4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone
SMILESCc1cc2c(s1)CCc1cc(C(=O)N3CCN(C4CCCCC4)CC3)sc1-2
InChIInChI=1S/C22H28N2OS2/c1-15-13-18-19(26-15)8-7-16-14-20(27-21(16)18)22(25)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h13-14,17H,2-12H2,1H3
InChIKeyUNLVQQUILHNAOS-UHFFFAOYSA-N
MW400.61 g/mol
LogP4.97
Rot. Bonds2

About (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone

(4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone (PubChem CID 20963478) has the molecular formula C22H28N2OS2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone
PubChem CID20963478
Molecular FormulaC22H28N2OS2
Molecular Weight400.61 g/mol
Exact Mass400.16
IUPAC Name(4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone
SMILESCc1cc2c(s1)CCc1cc(C(=O)N3CCN(C4CCCCC4)CC3)sc1-2
InChIInChI=1S/C22H28N2OS2/c1-15-13-18-19(26-15)8-7-16-14-20(27-21(16)18)22(25)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h13-14,17H,2-12H2,1H3
InChIKeyUNLVQQUILHNAOS-UHFFFAOYSA-N
XLogP4.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone with MolForge

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Related Compounds

(4-cyclohexylpiperazin-1-yl)-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
CID 20889014
(4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 95108792
(4-cyclopentylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 53187893
(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 53187799
ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate
CID 20963392
(4-cyclohexylpiperazin-1-yl)-(4-phenyl-5-piperidin-1-ylthiophen-2-yl)methanone
CID 20940465
1-(4-cyclopentylpiperazin-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 134020740
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144850
(8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 24720302
(4-cyclohexylpiperazin-1-yl)-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2009988
[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazol-5-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 20858249

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone?
The IUPAC name of (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone (CID 20963478) is (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone?
The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone is Cc1cc2c(s1)CCc1cc(C(=O)N3CCN(C4CCCCC4)CC3)sc1-2.
What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone?
The InChIKey is UNLVQQUILHNAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS2/c1-15-13-18-19(26-15)8-7-16-14-20(27-21(16)18)22(25)24-11-9-23(10-12-24)17-5-3-2-4-6-17/h13-14,17H,2-12H2,1H3.
What are the key properties of (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone?
(4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone has a molecular weight of 400.61 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone is sourced from PubChem (CID 20963478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).