N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide

C20H25BrN2O2S — CID 166421492

IUPACN-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide
SMILESC=CC(=O)N1CC(CC(=O)N(Cc2cccc(Br)c2)C2CCSCC2)C1
InChIInChI=1S/C20H25BrN2O2S/c1-2-19(24)22-12-16(13-22)11-20(25)23(18-6-8-26-9-7-18)14-15-4-3-5-17(21)10-15/h2-5,10,16,18H,1,6-9,11-14H2
InChIKeyITJOAOFYUHPLLB-UHFFFAOYSA-N
MW437.40 g/mol
LogP3.71
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide

N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide (PubChem CID 166421492) has the molecular formula C20H25BrN2O2S and a molecular weight of 437.40 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide
PubChem CID166421492
Molecular FormulaC20H25BrN2O2S
Molecular Weight437.40 g/mol
Exact Mass436.08
IUPAC NameN-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide
SMILESC=CC(=O)N1CC(CC(=O)N(Cc2cccc(Br)c2)C2CCSCC2)C1
InChIInChI=1S/C20H25BrN2O2S/c1-2-19(24)22-12-16(13-22)11-20(25)23(18-6-8-26-9-7-18)14-15-4-3-5-17(21)10-15/h2-5,10,16,18H,1,6-9,11-14H2
InChIKeyITJOAOFYUHPLLB-UHFFFAOYSA-N
XLogP3.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119715258
1-[4-[2-(3-bromophenyl)acetyl]piperidin-1-yl]prop-2-en-1-one
CID 171509384
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(methylamino)acetamide;hydrochloride
CID 119715240
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 55912619
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-hydroxybenzamide
CID 112817182
N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide
CID 166423961
N'-[(3-bromophenyl)methyl]-N'-cyclopropyl-N,N-dipropylpentanediamide
CID 56539357
3-(2-aminophenyl)-N-[(3-bromophenyl)methyl]-N-cyclopropylpropanamide;hydrochloride
CID 120608805
1-(3-bromophenyl)-2-(thian-4-yl)ethanone
CID 83136559
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(2,4-difluorophenoxy)acetamide
CID 55596434
N-benzyl-2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetamide
CID 157404635
N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 52572835

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide (CID 166421492) is N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide is C=CC(=O)N1CC(CC(=O)N(Cc2cccc(Br)c2)C2CCSCC2)C1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide?
The InChIKey is ITJOAOFYUHPLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2S/c1-2-19(24)22-12-16(13-22)11-20(25)23(18-6-8-26-9-7-18)14-15-4-3-5-17(21)10-15/h2-5,10,16,18H,1,6-9,11-14H2.
What are the key properties of N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide?
N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide has a molecular weight of 437.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(1-prop-2-enoylazetidin-3-yl)-N-(thian-4-yl)acetamide is sourced from PubChem (CID 166421492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).