[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone

C14H18BrNOS — CID 80678205

IUPAC[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCC2)N1CCC(CBr)CC1
InChIInChI=1S/C14H18BrNOS/c15-9-10-4-6-16(7-5-10)14(17)13-8-11-2-1-3-12(11)18-13/h8,10H,1-7,9H2
InChIKeyCOXJSPNEKDDBHX-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.48
Rot. Bonds2

About [4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone

[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone (PubChem CID 80678205) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
PubChem CID80678205
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCC2)N1CCC(CBr)CC1
InChIInChI=1S/C14H18BrNOS/c15-9-10-4-6-16(7-5-10)14(17)13-8-11-2-1-3-12(11)18-13/h8,10H,1-7,9H2
InChIKeyCOXJSPNEKDDBHX-UHFFFAOYSA-N
XLogP3.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648
[(3R)-3-aminopyrrolidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 119410327
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114801244
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
(4-amino-3-ethylpiperidin-1-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 81456961
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
[3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43403274
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 71881880
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 2315040

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone (CID 80678205) is [4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone is O=C(c1cc2c(s1)CCC2)N1CCC(CBr)CC1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
The InChIKey is COXJSPNEKDDBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c15-9-10-4-6-16(7-5-10)14(17)13-8-11-2-1-3-12(11)18-13/h8,10H,1-7,9H2.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone has a molecular weight of 328.28 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 80678205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).