3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide

C32H41N5O3S — CID 130388652

IUPAC3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)c2cccc(-c3ccc(OC(C)C)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C32H41N5O3S/c1-22(2)40-28-11-9-25(10-12-28)26-6-4-8-29(21-26)41(39)36-30(20-24-5-3-7-27(19-24)31(34)35)32(38)37-17-14-23(13-16-33)15-18-37/h3-12,19,21-23,30,36H,13-18,20,33H2,1-2H3,(H3,34,35)
InChIKeyZRPRCCFUAZKTGV-UHFFFAOYSA-N
MW575.78 g/mol
LogP4.24
Rot. Bonds12

About 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide (PubChem CID 130388652) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide
PubChem CID130388652
Molecular FormulaC32H41N5O3S
Molecular Weight575.78 g/mol
Exact Mass575.29
IUPAC Name3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)c2cccc(-c3ccc(OC(C)C)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C32H41N5O3S/c1-22(2)40-28-11-9-25(10-12-28)26-6-4-8-29(21-26)41(39)36-30(20-24-5-3-7-27(19-24)31(34)35)32(38)37-17-14-23(13-16-33)15-18-37/h3-12,19,21-23,30,36H,13-18,20,33H2,1-2H3,(H3,34,35)
InChIKeyZRPRCCFUAZKTGV-UHFFFAOYSA-N
XLogP4.24
TPSA134.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.78
LogP ≤ 54.24
H-Bond Donors ≤ 54
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 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide (CID 130388652) is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NS(=O)c2cccc(-c3ccc(OC(C)C)cc3)c2)C(=O)N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide?
The InChIKey is ZRPRCCFUAZKTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3S/c1-22(2)40-28-11-9-25(10-12-28)26-6-4-8-29(21-26)41(39)36-30(20-24-5-3-7-27(19-24)31(34)35)32(38)37-17-14-23(13-16-33)15-18-37/h3-12,19,21-23,30,36H,13-18,20,33H2,1-2H3,(H3,34,35).
What are the key properties of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide?
3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide has a molecular weight of 575.78 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[[3-(4-propan-2-yloxyphenyl)phenyl]sulfinylamino]propyl]benzenecarboximidamide is sourced from PubChem (CID 130388652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).