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

C28H36ClN3O2S — CID 46074783

IUPAC1-[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
SMILESO=C(CCC1CCCC1)N1CCCN(C(=O)CN2CCc3sccc3C2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H36ClN3O2S/c29-23-9-7-22(8-10-23)28-24-13-19-35-25(24)12-16-32(28)20-27(34)31-15-3-14-30(17-18-31)26(33)11-6-21-4-1-2-5-21/h7-10,13,19,21,28H,1-6,11-12,14-18,20H2
InChIKeyKSKDNTSYAYBMRF-UHFFFAOYSA-N
MW514.14 g/mol
LogP5.38
Rot. Bonds6

About 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

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 (PubChem CID 46074783) has the molecular formula C28H36ClN3O2S and a molecular weight of 514.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID46074783
Molecular FormulaC28H36ClN3O2S
Molecular Weight514.14 g/mol
Exact Mass513.22
IUPAC Name1-[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
SMILESO=C(CCC1CCCC1)N1CCCN(C(=O)CN2CCc3sccc3C2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H36ClN3O2S/c29-23-9-7-22(8-10-23)28-24-13-19-35-25(24)12-16-32(28)20-27(34)31-15-3-14-30(17-18-31)26(33)11-6-21-4-1-2-5-21/h7-10,13,19,21,28H,1-6,11-12,14-18,20H2
InChIKeyKSKDNTSYAYBMRF-UHFFFAOYSA-N
XLogP5.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.14
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

3-cyclopentyl-1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 24719102
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-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 93003539
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-(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
3-cyclopentyl-1-[2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazin-1-yl]propan-1-one
CID 24719134
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24719104
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
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-[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
ethyl 4-oxo-4-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butanoate
CID 93003497
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCC1CCCC1)N1CCCN(C(=O)CN2CCc3sccc3C2c2ccc(Cl)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is KSKDNTSYAYBMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2S/c29-23-9-7-22(8-10-23)28-24-13-19-35-25(24)12-16-32(28)20-27(34)31-15-3-14-30(17-18-31)26(33)11-6-21-4-1-2-5-21/h7-10,13,19,21,28H,1-6,11-12,14-18,20H2.
What are the key properties of 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?
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 has a molecular weight of 514.14 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46074783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).