(Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine

C18H26F2N4OS — CID 169137754

IUPAC(Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
SMILESCN(N)/C=C(\N)C1CC2(CCN1)OCCc1cc(C3CC(F)(F)C3)sc12
InChIInChI=1S/C18H26F2N4OS/c1-24(22)10-13(21)14-9-17(3-4-23-14)16-11(2-5-25-17)6-15(26-16)12-7-18(19,20)8-12/h6,10,12,14,23H,2-5,7-9,21-22H2,1H3/b13-10-
InChIKeyOBBGJTFIBNYETK-RAXLEYEMSA-N
MW384.50 g/mol
LogP2.39
Rot. Bonds3

About (Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine

(Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine (PubChem CID 169137754) has the molecular formula C18H26F2N4OS and a molecular weight of 384.50 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
PubChem CID169137754
Molecular FormulaC18H26F2N4OS
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name(Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
SMILESCN(N)/C=C(\N)C1CC2(CCN1)OCCc1cc(C3CC(F)(F)C3)sc12
InChIInChI=1S/C18H26F2N4OS/c1-24(22)10-13(21)14-9-17(3-4-23-14)16-11(2-5-25-17)6-15(26-16)12-7-18(19,20)8-12/h6,10,12,14,23H,2-5,7-9,21-22H2,1H3/b13-10-
InChIKeyOBBGJTFIBNYETK-RAXLEYEMSA-N
XLogP2.39
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine (CID 169137754) is (Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine is CN(N)/C=C(\N)C1CC2(CCN1)OCCc1cc(C3CC(F)(F)C3)sc12.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
The InChIKey is OBBGJTFIBNYETK-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H26F2N4OS/c1-24(22)10-13(21)14-9-17(3-4-23-14)16-11(2-5-25-17)6-15(26-16)12-7-18(19,20)8-12/h6,10,12,14,23H,2-5,7-9,21-22H2,1H3/b13-10-.
What are the key properties of (Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
(Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine has a molecular weight of 384.50 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-1-[2-(3,3-difluorocyclobutyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine is sourced from PubChem (CID 169137754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).