[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone

C17H22N2OS — CID 51727015

IUPAC[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCCCC[C@@H]1c1cccn1C
InChIInChI=1S/C17H22N2OS/c1-13-9-12-21-16(13)17(20)19-11-5-3-4-7-15(19)14-8-6-10-18(14)2/h6,8-10,12,15H,3-5,7,11H2,1-2H3/t15-/m1/s1
InChIKeyXXBVQKVFUCUTPX-OAHLLOKOSA-N
MW302.44 g/mol
LogP4.15
Rot. Bonds2

About [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone

[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 51727015) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID51727015
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCCCC[C@@H]1c1cccn1C
InChIInChI=1S/C17H22N2OS/c1-13-9-12-21-16(13)17(20)19-11-5-3-4-7-15(19)14-8-6-10-18(14)2/h6,8-10,12,15H,3-5,7,11H2,1-2H3/t15-/m1/s1
InChIKeyXXBVQKVFUCUTPX-OAHLLOKOSA-N
XLogP4.15
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

[3-(1-methylpyrrol-2-yl)morpholin-4-yl]-(3-methylthiophen-2-yl)methanone
CID 86794107
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 42922929
N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide
CID 24653757
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899521
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 51726529
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
(5S)-5-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]pyrrolidin-2-one
CID 95134113
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685159
[2-(1-aminoethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 119434857

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone (CID 51727015) is [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCCCC[C@@H]1c1cccn1C.
What is the InChIKey of [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is XXBVQKVFUCUTPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-13-9-12-21-16(13)17(20)19-11-5-3-4-7-15(19)14-8-6-10-18(14)2/h6,8-10,12,15H,3-5,7,11H2,1-2H3/t15-/m1/s1.
What are the key properties of [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone?
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 302.44 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 51727015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).