[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone

C24H26N2O2S — CID 55917383

IUPAC[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3sccc3-c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C24H26N2O2S/c1-18-4-6-19(7-5-18)22-12-17-29-23(22)24(27)26-14-3-13-25(15-16-26)20-8-10-21(28-2)11-9-20/h4-12,17H,3,13-16H2,1-2H3
InChIKeyFHFMOEWOAYEKCR-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.08
Rot. Bonds4

About [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone

[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone (PubChem CID 55917383) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
PubChem CID55917383
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3sccc3-c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C24H26N2O2S/c1-18-4-6-19(7-5-18)22-12-17-29-23(22)24(27)26-14-3-13-25(15-16-26)20-8-10-21(28-2)11-9-20/h4-12,17H,3,13-16H2,1-2H3
InChIKeyFHFMOEWOAYEKCR-UHFFFAOYSA-N
XLogP5.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
CID 112800363
(3-chlorothiophen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856426
[3-(4-methylphenyl)thiophen-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 134044933
1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119414236
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918432
[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918046
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 42532820
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046465
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]methanone
CID 22551154

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone (CID 55917383) is [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone is COc1ccc(N2CCCN(C(=O)c3sccc3-c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
The InChIKey is FHFMOEWOAYEKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-18-4-6-19(7-5-18)22-12-17-29-23(22)24(27)26-14-3-13-25(15-16-26)20-8-10-21(28-2)11-9-20/h4-12,17H,3,13-16H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone?
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone has a molecular weight of 406.55 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 55917383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).