1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione

C32H38ClN3O2S — CID 67359447

IUPAC1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
SMILESCC(C)(C)c1ccc(CN2CCN(C(=O)CCC(=O)N3CCc4sccc4C3c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C32H38ClN3O2S/c1-32(2,3)25-8-4-23(5-9-25)22-34-17-19-35(20-18-34)29(37)12-13-30(38)36-16-14-28-27(15-21-39-28)31(36)24-6-10-26(33)11-7-24/h4-11,15,21,31H,12-14,16-20,22H2,1-3H3
InChIKeyRYFUDIQOYTUZKS-UHFFFAOYSA-N
MW564.20 g/mol
LogP6.30
Rot. Bonds6

About 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione

1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione (PubChem CID 67359447) has the molecular formula C32H38ClN3O2S and a molecular weight of 564.20 g/mol. Its IUPAC name is 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
PubChem CID67359447
Molecular FormulaC32H38ClN3O2S
Molecular Weight564.20 g/mol
Exact Mass563.24
IUPAC Name1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
SMILESCC(C)(C)c1ccc(CN2CCN(C(=O)CCC(=O)N3CCc4sccc4C3c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C32H38ClN3O2S/c1-32(2,3)25-8-4-23(5-9-25)22-34-17-19-35(20-18-34)29(37)12-13-30(38)36-16-14-28-27(15-21-39-28)31(36)24-6-10-26(33)11-7-24/h4-11,15,21,31H,12-14,16-20,22H2,1-3H3
InChIKeyRYFUDIQOYTUZKS-UHFFFAOYSA-N
XLogP6.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.20
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
CID 67357854
N-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 92515847
4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide
CID 67359650
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42873403
1-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-methylpropylamino)ethanone
CID 3644317
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-chloro-N-propan-2-ylpropanamide
CID 42776225
tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7347828
[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 101064481
N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 3956341
tert-butyl-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7356618
N-[2-[(4R)-4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide
CID 98171438
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4562824

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
The IUPAC name of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione (CID 67359447) is 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione.
What is the SMILES notation for 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
The canonical SMILES for 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione is CC(C)(C)c1ccc(CN2CCN(C(=O)CCC(=O)N3CCc4sccc4C3c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
The InChIKey is RYFUDIQOYTUZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O2S/c1-32(2,3)25-8-4-23(5-9-25)22-34-17-19-35(20-18-34)29(37)12-13-30(38)36-16-14-28-27(15-21-39-28)31(36)24-6-10-26(33)11-7-24/h4-11,15,21,31H,12-14,16-20,22H2,1-3H3.
What are the key properties of 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione has a molecular weight of 564.20 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione is sourced from PubChem (CID 67359447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).