1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C16H17BrN2OS2 — CID 70685055

IUPAC1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H17BrN2OS2/c17-15-5-3-14(22-15)12-18-7-9-19(10-8-18)16(20)6-4-13-2-1-11-21-13/h1-6,11H,7-10,12H2
InChIKeyDDTWLTPDTQRFOB-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.93
Rot. Bonds4

About 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 70685055) has the molecular formula C16H17BrN2OS2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID70685055
Molecular FormulaC16H17BrN2OS2
Molecular Weight397.36 g/mol
Exact Mass396.00
IUPAC Name1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccs1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H17BrN2OS2/c17-15-5-3-14(22-15)12-18-7-9-19(10-8-18)16(20)6-4-13-2-1-11-21-13/h1-6,11H,7-10,12H2
InChIKeyDDTWLTPDTQRFOB-UHFFFAOYSA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Acetyl-4-[(5-bromo-2-thienyl)methyl]piperazine
CID 743462
(2R)-2-(5-bromothiophen-2-yl)-3-(2-methylsulfanylethyl)-1,3-thiazolidin-4-one
CID 44589356
2-Thienyl 4-(2-thienylcarbonyl)piperazinyl ketone
CID 750342
1,4-Bis[3-(2-thienyl)acryloyl]piperazine
CID 1293323
2,5-Dimethyl-1,4-bis(2-thienylcarbonyl)piperazine
CID 3708850
4,5-dibromo-N-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 4841302
(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8624057
(5-Bromothiophen-2-yl)(4-methylpiperazin-1-yl)methanone
CID 17250175
1-[4-[(5-Bromothiophen-2-yl)methyl]piperazin-1-yl]-2-sulfanylethanone
CID 145998231
1-[4-[(5-Bromothiophen-2-yl)methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 133830550
1-(4-((5-Bromothiophen-2-yl)methyl)piperazin-1-yl)-2-fluoroethanone
CID 154705084
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 56798809

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 70685055) is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(C=Cc1cccs1)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is DDTWLTPDTQRFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS2/c17-15-5-3-14(22-15)12-18-7-9-19(10-8-18)16(20)6-4-13-2-1-11-21-13/h1-6,11H,7-10,12H2.
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 397.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 70685055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).