4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide

C21H23ClN4O2S — CID 54367484

IUPAC4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CC(C)N(C(=O)C=Cc3ccc(Cl)s3)C(C)C2=O)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-13-11-25(12-15-3-5-16(6-4-15)20(23)24)21(28)14(2)26(13)19(27)10-8-17-7-9-18(22)29-17/h3-10,13-14H,11-12H2,1-2H3,(H3,23,24)
InChIKeyUQTUEOAFGAUWNJ-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.35
Rot. Bonds5

About 4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide

4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide (PubChem CID 54367484) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
PubChem CID54367484
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CC(C)N(C(=O)C=Cc3ccc(Cl)s3)C(C)C2=O)cc1
InChIInChI=1S/C21H23ClN4O2S/c1-13-11-25(12-15-3-5-16(6-4-15)20(23)24)21(28)14(2)26(13)19(27)10-8-17-7-9-18(22)29-17/h3-10,13-14H,11-12H2,1-2H3,(H3,23,24)
InChIKeyUQTUEOAFGAUWNJ-UHFFFAOYSA-N
XLogP3.35
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-ethyl-6-methyl-1-[(4-phenylphenyl)methyl]piperazin-2-one
CID 67109799
(E)-3-(5-chlorothiophen-2-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]prop-2-en-1-one
CID 102934202
4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 24700962
4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-methyl-1-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]piperazin-2-one
CID 57129991
4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43586087
4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 61420812
3-chloro-4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667964
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide
CID 79175339
4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 62133576

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide (CID 54367484) is 4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CC(C)N(C(=O)C=Cc3ccc(Cl)s3)C(C)C2=O)cc1.
What is the InChIKey of 4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is UQTUEOAFGAUWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-13-11-25(12-15-3-5-16(6-4-15)20(23)24)21(28)14(2)26(13)19(27)10-8-17-7-9-18(22)29-17/h3-10,13-14H,11-12H2,1-2H3,(H3,23,24).
What are the key properties of 4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 430.96 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3,5-dimethyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 54367484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).