N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide

C20H33N5OS — CID 135294436

IUPACN-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide
SMILES[H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CCN(CCC(NC(C)=O)c2cccs2)CC1
InChIInChI=1S/C20H33N5OS/c1-14(2)20(22)25(15(3)21)17-7-10-24(11-8-17)12-9-18(23-16(4)26)19-6-5-13-27-19/h5-6,13-14,17-18,21-22H,7-12H2,1-4H3,(H,23,26)/b21-15+,22-20+
InChIKeyPWUAIGSINCXSKB-XYKDRVBHSA-N
MW391.59 g/mol
LogP3.71
Rot. Bonds7

About N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide

N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide (PubChem CID 135294436) has the molecular formula C20H33N5OS and a molecular weight of 391.59 g/mol. Its IUPAC name is N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide
PubChem CID135294436
Molecular FormulaC20H33N5OS
Molecular Weight391.59 g/mol
Exact Mass391.24
IUPAC NameN-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide
SMILES[H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CCN(CCC(NC(C)=O)c2cccs2)CC1
InChIInChI=1S/C20H33N5OS/c1-14(2)20(22)25(15(3)21)17-7-10-24(11-8-17)12-9-18(23-16(4)26)19-6-5-13-27-19/h5-6,13-14,17-18,21-22H,7-12H2,1-4H3,(H,23,26)/b21-15+,22-20+
InChIKeyPWUAIGSINCXSKB-XYKDRVBHSA-N
XLogP3.71
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide (CID 135294436) is N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide is [H]/N=C(\C)N(/C(=N/[H])C(C)C)C1CCN(CCC(NC(C)=O)c2cccs2)CC1.
What is the InChIKey of N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is PWUAIGSINCXSKB-XYKDRVBHSA-N. The full InChI is InChI=1S/C20H33N5OS/c1-14(2)20(22)25(15(3)21)17-7-10-24(11-8-17)12-9-18(23-16(4)26)19-6-5-13-27-19/h5-6,13-14,17-18,21-22H,7-12H2,1-4H3,(H,23,26)/b21-15+,22-20+.
What are the key properties of N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide?
N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 391.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[ethanimidoyl(2-methylpropanimidoyl)amino]piperidin-1-yl]-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 135294436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).