1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C30H34ClN3O2S — CID 98404077

IUPAC1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCCCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C30H34ClN3O2S/c1-2-3-4-22-5-7-24(8-6-22)30(36)33-18-16-32(17-19-33)28(35)21-34-15-13-27-26(14-20-37-27)29(34)23-9-11-25(31)12-10-23/h5-12,14,20,29H,2-4,13,15-19,21H2,1H3/t29-/m1/s1
InChIKeyNPRSJUHZBMXIGM-GDLZYMKVSA-N
MW536.14 g/mol
LogP5.68
Rot. Bonds7

About 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 98404077) has the molecular formula C30H34ClN3O2S and a molecular weight of 536.14 g/mol. Its IUPAC name is 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID98404077
Molecular FormulaC30H34ClN3O2S
Molecular Weight536.14 g/mol
Exact Mass535.21
IUPAC Name1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESCCCCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C30H34ClN3O2S/c1-2-3-4-22-5-7-24(8-6-22)30(36)33-18-16-32(17-19-33)28(35)21-34-15-13-27-26(14-20-37-27)29(34)23-9-11-25(31)12-10-23/h5-12,14,20,29H,2-4,13,15-19,21H2,1H3/t29-/m1/s1
InChIKeyNPRSJUHZBMXIGM-GDLZYMKVSA-N
XLogP5.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.14
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

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
2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 98406736
2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 98371641
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-pentylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 46074929
1-[4-(4-butylbenzoyl)-1,4-diazepan-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876160
1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42873398
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074766
2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 42873399
2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 93003539
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003406
2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 98404087
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074804

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 98404077) is 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is CCCCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is NPRSJUHZBMXIGM-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H34ClN3O2S/c1-2-3-4-22-5-7-24(8-6-22)30(36)33-18-16-32(17-19-33)28(35)21-34-15-13-27-26(14-20-37-27)29(34)23-9-11-25(31)12-10-23/h5-12,14,20,29H,2-4,13,15-19,21H2,1H3/t29-/m1/s1.
What are the key properties of 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 536.14 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylbenzoyl)piperazin-1-yl]-2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 98404077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).