3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine

C25H36Cl2N2O4S — CID 156723177

IUPAC3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine
SMILESC=CCOc1cc(Cl)c(Cl)cc1CNSC(C)(C)C.CC1(C)OCC(C(=O)N2CC3CC3C2)O1
InChIInChI=1S/C14H19Cl2NOS.C11H17NO3/c1-5-6-18-13-8-12(16)11(15)7-10(13)9-17-19-14(2,3)4;1-11(2)14-6-9(15-11)10(13)12-4-7-3-8(7)5-12/h5,7-8,17H,1,6,9H2,2-4H3;7-9H,3-6H2,1-2H3
InChIKeyZLBCBCCDRQREDG-UHFFFAOYSA-N
MW531.55 g/mol
LogP5.71
Rot. Bonds7

About 3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine

3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine (PubChem CID 156723177) has the molecular formula C25H36Cl2N2O4S and a molecular weight of 531.55 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine
PubChem CID156723177
Molecular FormulaC25H36Cl2N2O4S
Molecular Weight531.55 g/mol
Exact Mass530.18
IUPAC Name3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine
SMILESC=CCOc1cc(Cl)c(Cl)cc1CNSC(C)(C)C.CC1(C)OCC(C(=O)N2CC3CC3C2)O1
InChIInChI=1S/C14H19Cl2NOS.C11H17NO3/c1-5-6-18-13-8-12(16)11(15)7-10(13)9-17-19-14(2,3)4;1-11(2)14-6-9(15-11)10(13)12-4-7-3-8(7)5-12/h5,7-8,17H,1,6,9H2,2-4H3;7-9H,3-6H2,1-2H3
InChIKeyZLBCBCCDRQREDG-UHFFFAOYSA-N
XLogP5.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate
CID 156723123
1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 71927585
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]carbamate
CID 58959909
S-tert-butylthiohydroxylamine;4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine
CID 156723049
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(3S,4S)-3-(1-hydroxyethyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylpyrrolidin-1-yl]methanone
CID 154945383
S-tert-butylthiohydroxylamine;6-[4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]pyridin-3-amine
CID 156723155
(4R)-4-(5-chloro-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
CID 167323229
(4R)-4-(5-chloro-4-cyano-2-methoxyphenyl)-4-[1-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]-2-methylbutane-2-sulfinamide
CID 167323532
4-[(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidine;2-methylpropane-2-sulfinamide
CID 156723221
4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 70933192
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
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

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine?
The IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine (CID 156723177) is 3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine?
The canonical SMILES for 3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine is C=CCOc1cc(Cl)c(Cl)cc1CNSC(C)(C)C.CC1(C)OCC(C(=O)N2CC3CC3C2)O1.
What is the InChIKey of 3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine?
The InChIKey is ZLBCBCCDRQREDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NOS.C11H17NO3/c1-5-6-18-13-8-12(16)11(15)7-10(13)9-17-19-14(2,3)4;1-11(2)14-6-9(15-11)10(13)12-4-7-3-8(7)5-12/h5,7-8,17H,1,6,9H2,2-4H3;7-9H,3-6H2,1-2H3.
What are the key properties of 3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine?
3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine has a molecular weight of 531.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexan-3-yl-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone;N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)methanamine is sourced from PubChem (CID 156723177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).