N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

C24H36N6O2S — CID 155396528

IUPACN-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESC/N=C/C(=C\N)N(C1CCCN(C)C1)S(N)(=O)=NC(=O)Cc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H36N6O2S/c1-27-15-20(14-25)30(19-8-5-11-29(2)16-19)33(26,32)28-24(31)13-23-21-9-3-6-17(21)12-18-7-4-10-22(18)23/h12,14-15,19H,3-11,13,16,25H2,1-2H3,(H2,26,28,31,32)/b20-14+,27-15+
InChIKeyNQDDWCHQXXXXIY-FJPFKKOMSA-N
MW472.66 g/mol
LogP1.89
Rot. Bonds6

About N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (PubChem CID 155396528) has the molecular formula C24H36N6O2S and a molecular weight of 472.66 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-(1,2,3,5,6,7-hexahydro-s-indacen-4-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
PubChem CID155396528
Molecular FormulaC24H36N6O2S
Molecular Weight472.66 g/mol
Exact Mass472.26
IUPAC NameN-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESC/N=C/C(=C\N)N(C1CCCN(C)C1)S(N)(=O)=NC(=O)Cc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H36N6O2S/c1-27-15-20(14-25)30(19-8-5-11-29(2)16-19)33(26,32)28-24(31)13-23-21-9-3-6-17(21)12-18-7-4-10-22(18)23/h12,14-15,19H,3-11,13,16,25H2,1-2H3,(H2,26,28,31,32)/b20-14+,27-15+
InChIKeyNQDDWCHQXXXXIY-FJPFKKOMSA-N
XLogP1.89
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,2,3,5,6,7-hexahydro-s-indacen-4-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (CID 155396528) is N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is C/N=C/C(=C\N)N(C1CCCN(C)C1)S(N)(=O)=NC(=O)Cc1c2c(cc3c1CCC3)CCC2.
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The InChIKey is NQDDWCHQXXXXIY-FJPFKKOMSA-N. The full InChI is InChI=1S/C24H36N6O2S/c1-27-15-20(14-25)30(19-8-5-11-29(2)16-19)33(26,32)28-24(31)13-23-21-9-3-6-17(21)12-18-7-4-10-22(18)23/h12,14-15,19H,3-11,13,16,25H2,1-2H3,(H2,26,28,31,32)/b20-14+,27-15+.
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide has a molecular weight of 472.66 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is sourced from PubChem (CID 155396528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).