2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide

C16H22BrN3O2S — CID 134014589

IUPAC2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)/C=C/c2ccc(Br)s2)CC1
InChIInChI=1S/C16H22BrN3O2S/c1-2-7-18-15(21)12-19-8-10-20(11-9-19)16(22)6-4-13-3-5-14(17)23-13/h3-6H,2,7-12H2,1H3,(H,18,21)/b6-4+
InChIKeyRDXYRLWYRLSTBC-GQCTYLIASA-N
MW400.34 g/mol
LogP2.19
Rot. Bonds6

About 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide

2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 134014589) has the molecular formula C16H22BrN3O2S and a molecular weight of 400.34 g/mol. Its IUPAC name is 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
PubChem CID134014589
Molecular FormulaC16H22BrN3O2S
Molecular Weight400.34 g/mol
Exact Mass399.06
IUPAC Name2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)/C=C/c2ccc(Br)s2)CC1
InChIInChI=1S/C16H22BrN3O2S/c1-2-7-18-15(21)12-19-8-10-20(11-9-19)16(22)6-4-13-3-5-14(17)23-13/h3-6H,2,7-12H2,1H3,(H,18,21)/b6-4+
InChIKeyRDXYRLWYRLSTBC-GQCTYLIASA-N
XLogP2.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 43415604
(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 97305758
2-[4-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134011563
2-[4-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 31425149
3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104013
1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871223
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426
N-ethyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39569178
N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020377
N-propyl-2-pyrrolidin-1-ylacetamide
CID 22117904
2-[4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]piperazin-1-yl]-N-propylacetamide
CID 8641041
2-[4-[2-(4-bromobenzoyl)benzoyl]piperazin-1-yl]-N-propylacetamide
CID 36918078

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide (CID 134014589) is 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(C(=O)/C=C/c2ccc(Br)s2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide?
The InChIKey is RDXYRLWYRLSTBC-GQCTYLIASA-N. The full InChI is InChI=1S/C16H22BrN3O2S/c1-2-7-18-15(21)12-19-8-10-20(11-9-19)16(22)6-4-13-3-5-14(17)23-13/h3-6H,2,7-12H2,1H3,(H,18,21)/b6-4+.
What are the key properties of 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 400.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 134014589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).