1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone

C25H28N4O2S2 — CID 55830854

IUPAC1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(N2CCCN(CC(=O)N3N=C(c4cccs4)CC3c3cccs3)CC2)cc1
InChIInChI=1S/C25H28N4O2S2/c1-31-20-9-7-19(8-10-20)28-12-4-11-27(13-14-28)18-25(30)29-22(24-6-3-16-33-24)17-21(26-29)23-5-2-15-32-23/h2-3,5-10,15-16,22H,4,11-14,17-18H2,1H3
InChIKeyHMCCLCNMIRQBGA-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.71
Rot. Bonds6

About 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 55830854) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID55830854
Molecular FormulaC25H28N4O2S2
Molecular Weight480.66 g/mol
Exact Mass480.17
IUPAC Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(N2CCCN(CC(=O)N3N=C(c4cccs4)CC3c3cccs3)CC2)cc1
InChIInChI=1S/C25H28N4O2S2/c1-31-20-9-7-19(8-10-20)28-12-4-11-27(13-14-28)18-25(30)29-22(24-6-3-16-33-24)17-21(26-29)23-5-2-15-32-23/h2-3,5-10,15-16,22H,4,11-14,17-18H2,1H3
InChIKeyHMCCLCNMIRQBGA-UHFFFAOYSA-N
XLogP4.71
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826164
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 124740973
1-[(3R)-5-(2,4-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 97310109
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 17413897
2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 30126247
4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 78818659
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 27071830
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 31339043

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone (CID 55830854) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone is COc1ccc(N2CCCN(CC(=O)N3N=C(c4cccs4)CC3c3cccs3)CC2)cc1.
What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is HMCCLCNMIRQBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-31-20-9-7-19(8-10-20)28-12-4-11-27(13-14-28)18-25(30)29-22(24-6-3-16-33-24)17-21(26-29)23-5-2-15-32-23/h2-3,5-10,15-16,22H,4,11-14,17-18H2,1H3.
What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone?
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 480.66 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55830854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).