[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone

C23H27N3OS — CID 3788667

IUPAC[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C23H27N3OS/c1-18-4-5-19(2)26(18)22-8-6-21(7-9-22)23(27)25-12-3-11-24(13-14-25)16-20-10-15-28-17-20/h4-10,15,17H,3,11-14,16H2,1-2H3
InChIKeyXRMWMSFXOBTUQB-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.50
Rot. Bonds4

About [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone

[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 3788667) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID3788667
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C23H27N3OS/c1-18-4-5-19(2)26(18)22-8-6-21(7-9-22)23(27)25-12-3-11-24(13-14-25)16-20-10-15-28-17-20/h4-10,15,17H,3,11-14,16H2,1-2H3
InChIKeyXRMWMSFXOBTUQB-UHFFFAOYSA-N
XLogP4.50
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(4-pyrrol-1-ylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 24517457
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CID 6733780
N'-(4-methylbenzoyl)-4-(thiophen-3-ylmethyl)piperazine-1-carbohydrazide
CID 17412335
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 3853424
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134711962
1H-pyrazol-4-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 60786486
(5-hydroxy-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 63859905
[3-(dimethylamino)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 35438430
(4-methylphenyl)-[4-[[(2S)-4-(thiophen-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 92989700

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 3788667) is [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone is Cc1ccc(C)n1-c1ccc(C(=O)N2CCCN(Cc3ccsc3)CC2)cc1.
What is the InChIKey of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XRMWMSFXOBTUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-18-4-5-19(2)26(18)22-8-6-21(7-9-22)23(27)25-12-3-11-24(13-14-25)16-20-10-15-28-17-20/h4-10,15,17H,3,11-14,16H2,1-2H3.
What are the key properties of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 393.56 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 3788667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).