N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide

C18H23N3O2S — CID 24653757

IUPACN-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCCCCC2c2cccn2C)s1
InChIInChI=1S/C18H23N3O2S/c1-13(22)19-17-10-9-16(24-17)18(23)21-12-5-3-4-7-15(21)14-8-6-11-20(14)2/h6,8-11,15H,3-5,7,12H2,1-2H3,(H,19,22)
InChIKeyGDXRTKDQHPWNST-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.80
Rot. Bonds3

About N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide

N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide (PubChem CID 24653757) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide
PubChem CID24653757
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCCCCC2c2cccn2C)s1
InChIInChI=1S/C18H23N3O2S/c1-13(22)19-17-10-9-16(24-17)18(23)21-12-5-3-4-7-15(21)14-8-6-11-20(14)2/h6,8-11,15H,3-5,7,12H2,1-2H3,(H,19,22)
InChIKeyGDXRTKDQHPWNST-UHFFFAOYSA-N
XLogP3.80
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
N-[[4-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]phenyl]methyl]acetamide
CID 24685063
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
CID 96556355
[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51727015
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
(3-hydroxy-2-pyridinyl)-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 99697978
(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
(5-methyl-2-phenyltriazol-4-yl)-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 42922929
[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 24685143

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide?
The IUPAC name of N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide (CID 24653757) is N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCCCCC2c2cccn2C)s1.
What is the InChIKey of N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide?
The InChIKey is GDXRTKDQHPWNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13(22)19-17-10-9-16(24-17)18(23)21-12-5-3-4-7-15(21)14-8-6-11-20(14)2/h6,8-11,15H,3-5,7,12H2,1-2H3,(H,19,22).
What are the key properties of N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide?
N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide has a molecular weight of 345.47 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]thiophen-2-yl]acetamide is sourced from PubChem (CID 24653757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).