N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide

C22H38N6O2S2 — CID 155396538

IUPACN-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide
SMILESC/N=C/C(=C\N)N(C1CCCN(C)C1)S(N)(=O)=NC(=O)Cc1cc(C(C)C)sc1C(C)C
InChIInChI=1S/C22H38N6O2S2/c1-15(2)20-10-17(22(31-20)16(3)4)11-21(29)26-32(24,30)28(19(12-23)13-25-5)18-8-7-9-27(6)14-18/h10,12-13,15-16,18H,7-9,11,14,23H2,1-6H3,(H2,24,26,29,30)/b19-12+,25-13+
InChIKeyROIFYAFYAWUXNR-XMCXBJNASA-N
MW482.72 g/mol
LogP3.22
Rot. Bonds8

About N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide

N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide (PubChem CID 155396538) has the molecular formula C22H38N6O2S2 and a molecular weight of 482.72 g/mol. Its IUPAC name is N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide.

Molecular Properties

Compound NameN-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide
PubChem CID155396538
Molecular FormulaC22H38N6O2S2
Molecular Weight482.72 g/mol
Exact Mass482.25
IUPAC NameN-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide
SMILESC/N=C/C(=C\N)N(C1CCCN(C)C1)S(N)(=O)=NC(=O)Cc1cc(C(C)C)sc1C(C)C
InChIInChI=1S/C22H38N6O2S2/c1-15(2)20-10-17(22(31-20)16(3)4)11-21(29)26-32(24,30)28(19(12-23)13-25-5)18-8-7-9-27(6)14-18/h10,12-13,15-16,18H,7-9,11,14,23H2,1-6H3,(H2,24,26,29,30)/b19-12+,25-13+
InChIKeyROIFYAFYAWUXNR-XMCXBJNASA-N
XLogP3.22
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.72
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide?
The IUPAC name of N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide (CID 155396538) is N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide.
What is the SMILES notation for N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide?
The canonical SMILES for N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide is C/N=C/C(=C\N)N(C1CCCN(C)C1)S(N)(=O)=NC(=O)Cc1cc(C(C)C)sc1C(C)C.
What is the InChIKey of N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide?
The InChIKey is ROIFYAFYAWUXNR-XMCXBJNASA-N. The full InChI is InChI=1S/C22H38N6O2S2/c1-15(2)20-10-17(22(31-20)16(3)4)11-21(29)26-32(24,30)28(19(12-23)13-25-5)18-8-7-9-27(6)14-18/h10,12-13,15-16,18H,7-9,11,14,23H2,1-6H3,(H2,24,26,29,30)/b19-12+,25-13+.
What are the key properties of N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide?
N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide has a molecular weight of 482.72 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-[2,5-di(propan-2-yl)thiophen-3-yl]acetamide is sourced from PubChem (CID 155396538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).