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

C31H36ClN3O2S — CID 42873403

IUPAC1-[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
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)CN3CCc4sccc4C3c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C31H36ClN3O2S/c1-31(2,3)24-9-5-23(6-10-24)30(37)34-16-4-15-33(18-19-34)28(36)21-35-17-13-27-26(14-20-38-27)29(35)22-7-11-25(32)12-8-22/h5-12,14,20,29H,4,13,15-19,21H2,1-3H3
InChIKeyDWGWIIFIGHNEMH-UHFFFAOYSA-N
MW550.17 g/mol
LogP6.02
Rot. Bonds4

About 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

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 (PubChem CID 42873403) has the molecular formula C31H36ClN3O2S and a molecular weight of 550.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID42873403
Molecular FormulaC31H36ClN3O2S
Molecular Weight550.17 g/mol
Exact Mass549.22
IUPAC Name1-[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
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)CN3CCc4sccc4C3c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C31H36ClN3O2S/c1-31(2,3)24-9-5-23(6-10-24)30(37)34-16-4-15-33(18-19-34)28(36)21-35-17-13-27-26(14-20-38-27)29(35)22-7-11-25(32)12-8-22/h5-12,14,20,29H,4,13,15-19,21H2,1-3H3
InChIKeyDWGWIIFIGHNEMH-UHFFFAOYSA-N
XLogP6.02
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.17
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]-3-cyclopentylpropan-1-one
CID 46074783
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
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-(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-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 98371873
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
1-[(3S)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98342572
1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)CN3CCc4sccc4C3c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is DWGWIIFIGHNEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2S/c1-31(2,3)24-9-5-23(6-10-24)30(37)34-16-4-15-33(18-19-34)28(36)21-35-17-13-27-26(14-20-38-27)29(35)22-7-11-25(32)12-8-22/h5-12,14,20,29H,4,13,15-19,21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 550.17 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42873403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).