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

C17H23N3OS — CID 56812369

IUPAC(1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(Cc3cccs3)CC2)n1C
InChIInChI=1S/C17H23N3OS/c1-14-6-7-16(18(14)2)17(21)20-9-4-8-19(10-11-20)13-15-5-3-12-22-15/h3,5-7,12H,4,8-11,13H2,1-2H3
InChIKeyWLHAZWXQPXUNNU-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.74
Rot. Bonds3

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

(1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 56812369) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is (1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID56812369
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name(1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(Cc3cccs3)CC2)n1C
InChIInChI=1S/C17H23N3OS/c1-14-6-7-16(18(14)2)17(21)20-9-4-8-19(10-11-20)13-15-5-3-12-22-15/h3,5-7,12H,4,8-11,13H2,1-2H3
InChIKeyWLHAZWXQPXUNNU-UHFFFAOYSA-N
XLogP2.74
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 56812369) is (1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is Cc1ccc(C(=O)N2CCCN(Cc3cccs3)CC2)n1C.
What is the InChIKey of (1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WLHAZWXQPXUNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-14-6-7-16(18(14)2)17(21)20-9-4-8-19(10-11-20)13-15-5-3-12-22-15/h3,5-7,12H,4,8-11,13H2,1-2H3.
What are the key properties of (1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 317.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56812369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).