4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione

C33H45N5O2S2 — CID 23633376

IUPAC4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione
SMILESCN(C)Cc1sccc1C1CCC(CC(c2nc(N3CCOCC3=S)co2)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C33H45N5O2S2/c1-35(2)22-30-28(12-19-42-30)27-10-8-25(9-11-27)20-29(33-34-31(23-40-33)38-17-18-39-24-32(38)41)37-15-13-36(14-16-37)21-26-6-4-3-5-7-26/h3-7,12,19,23,25,27,29H,8-11,13-18,20-22,24H2,1-2H3
InChIKeyLSCQFOUJDSNDMA-UHFFFAOYSA-N
MW607.89 g/mol
LogP6.18
Rot. Bonds10

About 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione

4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione (PubChem CID 23633376) has the molecular formula C33H45N5O2S2 and a molecular weight of 607.89 g/mol. Its IUPAC name is 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione.

Molecular Properties

Compound Name4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione
PubChem CID23633376
Molecular FormulaC33H45N5O2S2
Molecular Weight607.89 g/mol
Exact Mass607.30
IUPAC Name4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione
SMILESCN(C)Cc1sccc1C1CCC(CC(c2nc(N3CCOCC3=S)co2)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C33H45N5O2S2/c1-35(2)22-30-28(12-19-42-30)27-10-8-25(9-11-27)20-29(33-34-31(23-40-33)38-17-18-39-24-32(38)41)37-15-13-36(14-16-37)21-26-6-4-3-5-7-26/h3-7,12,19,23,25,27,29H,8-11,13-18,20-22,24H2,1-2H3
InChIKeyLSCQFOUJDSNDMA-UHFFFAOYSA-N
XLogP6.18
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.89
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione with MolForge

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Related Compounds

N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine
CID 67396097
1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine
CID 67396093
1-[4-[2-[4-benzyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-(4-benzylpiperazin-1-yl)ethyl]cyclohexyl]-1-(4-chlorophenyl)-N,N-dimethylmethanamine
CID 23633798
1-benzyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]piperidin-4-amine
CID 30961220
3-benzyl-2-[2-cyclopropyl-1-(4-methylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 10173102
N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine
CID 67398265
1-[4-benzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-1,3-oxazol-5-yl]-2-phenylethanamine
CID 67398262
2-(1-benzylpiperidin-4-yl)-1-(3-chlorothiophen-2-yl)ethanol
CID 22248178
4-[4-(4-benzylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]morpholine
CID 10619455
(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-amine
CID 51613857
4-(1-benzylpiperidin-4-yl)-6,7-dihydrothieno[3,2-c]pyridine
CID 22458206
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 9033638

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione?
The IUPAC name of 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione (CID 23633376) is 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione.
What is the SMILES notation for 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione?
The canonical SMILES for 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione is CN(C)Cc1sccc1C1CCC(CC(c2nc(N3CCOCC3=S)co2)N2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione?
The InChIKey is LSCQFOUJDSNDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O2S2/c1-35(2)22-30-28(12-19-42-30)27-10-8-25(9-11-27)20-29(33-34-31(23-40-33)38-17-18-39-24-32(38)41)37-15-13-36(14-16-37)21-26-6-4-3-5-7-26/h3-7,12,19,23,25,27,29H,8-11,13-18,20-22,24H2,1-2H3.
What are the key properties of 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione?
4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione has a molecular weight of 607.89 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-benzylpiperazin-1-yl)-2-[4-[2-[(dimethylamino)methyl]thiophen-3-yl]cyclohexyl]ethyl]-1,3-oxazol-4-yl]morpholine-3-thione is sourced from PubChem (CID 23633376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).