2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C18H30ClN5O2S — CID 111502545

IUPAC2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C18H30ClN5O2S/c1-4-20-18(21-11-14(25)15-5-6-16(19)27-15)24-9-7-23(8-10-24)12-17(26)22-13(2)3/h5-6,13-14,25H,4,7-12H2,1-3H3,(H,20,21)(H,22,26)
InChIKeyKOAGUHHARPBMDG-UHFFFAOYSA-N
MW415.99 g/mol
LogP1.54
Rot. Bonds7

About 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 111502545) has the molecular formula C18H30ClN5O2S and a molecular weight of 415.99 g/mol. Its IUPAC name is 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID111502545
Molecular FormulaC18H30ClN5O2S
Molecular Weight415.99 g/mol
Exact Mass415.18
IUPAC Name2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C18H30ClN5O2S/c1-4-20-18(21-11-14(25)15-5-6-16(19)27-15)24-9-7-23(8-10-24)12-17(26)22-13(2)3/h5-6,13-14,25H,4,7-12H2,1-3H3,(H,20,21)(H,22,26)
InChIKeyKOAGUHHARPBMDG-UHFFFAOYSA-N
XLogP1.54
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111502686
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111502358
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide
CID 111493476
2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111981930
ethyl 1-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111501975
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111502038
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111502282
2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366761
2-[4-[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366625
N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 111495416
N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 111366603
2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111977431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 111502545) is 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is CCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(CC(=O)NC(C)C)CC1.
What is the InChIKey of 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is KOAGUHHARPBMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5O2S/c1-4-20-18(21-11-14(25)15-5-6-16(19)27-15)24-9-7-23(8-10-24)12-17(26)22-13(2)3/h5-6,13-14,25H,4,7-12H2,1-3H3,(H,20,21)(H,22,26).
What are the key properties of 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 415.99 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 111502545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).