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

C32H39N3O2S — CID 42876160

IUPAC1-[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
SMILESCCCCc1ccc(C(=O)N2CCCN(C(=O)CCN3CCc4sccc4C3c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39N3O2S/c1-2-3-8-25-11-13-27(14-12-25)32(37)35-19-7-18-33(22-23-35)30(36)16-21-34-20-15-29-28(17-24-38-29)31(34)26-9-5-4-6-10-26/h4-6,9-14,17,24,31H,2-3,7-8,15-16,18-23H2,1H3
InChIKeyQRIIKOPVXDUVSJ-UHFFFAOYSA-N
MW529.75 g/mol
LogP5.80
Rot. Bonds8

About 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

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 (PubChem CID 42876160) has the molecular formula C32H39N3O2S and a molecular weight of 529.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID42876160
Molecular FormulaC32H39N3O2S
Molecular Weight529.75 g/mol
Exact Mass529.28
IUPAC Name1-[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
SMILESCCCCc1ccc(C(=O)N2CCCN(C(=O)CCN3CCc4sccc4C3c3ccccc3)CC2)cc1
InChIInChI=1S/C32H39N3O2S/c1-2-3-8-25-11-13-27(14-12-25)32(37)35-19-7-18-33(22-23-35)30(36)16-21-34-20-15-29-28(17-24-38-29)31(34)26-9-5-4-6-10-26/h4-6,9-14,17,24,31H,2-3,7-8,15-16,18-23H2,1H3
InChIKeyQRIIKOPVXDUVSJ-UHFFFAOYSA-N
XLogP5.80
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.75
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876178
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
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-[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-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008308
1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one
CID 98396545
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 46078345
3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 46078432
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008726
1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one
CID 46078428
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-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 46074748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(C(=O)N2CCCN(C(=O)CCN3CCc4sccc4C3c3ccccc3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is QRIIKOPVXDUVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2S/c1-2-3-8-25-11-13-27(14-12-25)32(37)35-19-7-18-33(22-23-35)30(36)16-21-34-20-15-29-28(17-24-38-29)31(34)26-9-5-4-6-10-26/h4-6,9-14,17,24,31H,2-3,7-8,15-16,18-23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 529.75 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42876160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).