(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone

C16H24BrNOS — CID 79987284

IUPAC(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(C(C)(C)C)CC2)sc1Br
InChIInChI=1S/C16H24BrNOS/c1-11-10-13(20-14(11)17)15(19)18-8-5-6-12(7-9-18)16(2,3)4/h10,12H,5-9H2,1-4H3
InChIKeyVWWVUCZKLANYMK-UHFFFAOYSA-N
MW358.35 g/mol
LogP5.11
Rot. Bonds1

About (5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone

(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone (PubChem CID 79987284) has the molecular formula C16H24BrNOS and a molecular weight of 358.35 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone
PubChem CID79987284
Molecular FormulaC16H24BrNOS
Molecular Weight358.35 g/mol
Exact Mass357.08
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(C(C)(C)C)CC2)sc1Br
InChIInChI=1S/C16H24BrNOS/c1-11-10-13(20-14(11)17)15(19)18-8-5-6-12(7-9-18)16(2,3)4/h10,12H,5-9H2,1-4H3
InChIKeyVWWVUCZKLANYMK-UHFFFAOYSA-N
XLogP5.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.35
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2-aminoethyl)piperidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79997411
1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 79954864
(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone
CID 107980470
(5-bromo-4-methylthiophen-2-yl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 79964467
(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 79996780
N-[1-(5-bromo-4-methylthiophene-2-carbonyl)piperidin-3-yl]acetamide
CID 79926806
(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79964714
3-azaspiro[5.5]undecan-3-yl-(5-bromo-4-methylthiophen-2-yl)methanone
CID 79986679
tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998890
methyl 4-(5-bromo-4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 79964024
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79036661
(5-bromo-4-methylthiophen-2-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
CID 79917874

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone (CID 79987284) is (5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone is Cc1cc(C(=O)N2CCCC(C(C)(C)C)CC2)sc1Br.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone?
The InChIKey is VWWVUCZKLANYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNOS/c1-11-10-13(20-14(11)17)15(19)18-8-5-6-12(7-9-18)16(2,3)4/h10,12H,5-9H2,1-4H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone?
(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone has a molecular weight of 358.35 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone is sourced from PubChem (CID 79987284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).