N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide

C26H42Cl2N4O3S — CID 156723274

IUPACN-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide
SMILESC=CCOc1cc(Cl)c(Cl)cc1C(NSC(C)(C)C)C1CCN(C)CC1.CNCC(C=O)CNC=O
InChIInChI=1S/C20H30Cl2N2OS.C6H12N2O2/c1-6-11-25-18-13-17(22)16(21)12-15(18)19(23-26-20(2,3)4)14-7-9-24(5)10-8-14;1-7-2-6(4-9)3-8-5-10/h6,12-14,19,23H,1,7-11H2,2-5H3;4-7H,2-3H2,1H3,(H,8,10)
InChIKeyRUUUDKVZHSEOAD-UHFFFAOYSA-N
MW561.62 g/mol
LogP4.74
Rot. Bonds13

About N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide

N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide (PubChem CID 156723274) has the molecular formula C26H42Cl2N4O3S and a molecular weight of 561.62 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide
PubChem CID156723274
Molecular FormulaC26H42Cl2N4O3S
Molecular Weight561.62 g/mol
Exact Mass560.24
IUPAC NameN-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide
SMILESC=CCOc1cc(Cl)c(Cl)cc1C(NSC(C)(C)C)C1CCN(C)CC1.CNCC(C=O)CNC=O
InChIInChI=1S/C20H30Cl2N2OS.C6H12N2O2/c1-6-11-25-18-13-17(22)16(21)12-15(18)19(23-26-20(2,3)4)14-7-9-24(5)10-8-14;1-7-2-6(4-9)3-8-5-10/h6,12-14,19,23H,1,7-11H2,2-5H3;4-7H,2-3H2,1H3,(H,8,10)
InChIKeyRUUUDKVZHSEOAD-UHFFFAOYSA-N
XLogP4.74
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide?
The IUPAC name of N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide (CID 156723274) is N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide.
What is the SMILES notation for N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide?
The canonical SMILES for N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide is C=CCOc1cc(Cl)c(Cl)cc1C(NSC(C)(C)C)C1CCN(C)CC1.CNCC(C=O)CNC=O.
What is the InChIKey of N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide?
The InChIKey is RUUUDKVZHSEOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30Cl2N2OS.C6H12N2O2/c1-6-11-25-18-13-17(22)16(21)12-15(18)19(23-26-20(2,3)4)14-7-9-24(5)10-8-14;1-7-2-6(4-9)3-8-5-10/h6,12-14,19,23H,1,7-11H2,2-5H3;4-7H,2-3H2,1H3,(H,8,10).
What are the key properties of N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide?
N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide has a molecular weight of 561.62 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide is sourced from PubChem (CID 156723274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).