(Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine

C21H33F3N4O2S2 — CID 169139417

IUPAC(Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine
SMILESC=S(C)(=O)CCN(N)/C=C(\N)CN1CCC2(CC1C)OCC(C)c1sc(C(F)(F)F)cc12
InChIInChI=1S/C21H33F3N4O2S2/c1-14-13-30-20(17-9-18(21(22,23)24)31-19(14)17)5-6-27(15(2)10-20)11-16(25)12-28(26)7-8-32(3,4)29/h9,12,14-15H,3,5-8,10-11,13,25-26H2,1-2,4H3/b16-12-
InChIKeyQTTFKQVDDDKDFT-VBKFSLOCSA-N
MW494.65 g/mol
LogP2.90
Rot. Bonds6

About (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine

(Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine (PubChem CID 169139417) has the molecular formula C21H33F3N4O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine.

Molecular Properties

Compound Name(Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine
PubChem CID169139417
Molecular FormulaC21H33F3N4O2S2
Molecular Weight494.65 g/mol
Exact Mass494.20
IUPAC Name(Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine
SMILESC=S(C)(=O)CCN(N)/C=C(\N)CN1CCC2(CC1C)OCC(C)c1sc(C(F)(F)F)cc12
InChIInChI=1S/C21H33F3N4O2S2/c1-14-13-30-20(17-9-18(21(22,23)24)31-19(14)17)5-6-27(15(2)10-20)11-16(25)12-28(26)7-8-32(3,4)29/h9,12,14-15H,3,5-8,10-11,13,25-26H2,1-2,4H3/b16-12-
InChIKeyQTTFKQVDDDKDFT-VBKFSLOCSA-N
XLogP2.90
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine?
The IUPAC name of (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine (CID 169139417) is (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine.
What is the SMILES notation for (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine?
The canonical SMILES for (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine is C=S(C)(=O)CCN(N)/C=C(\N)CN1CCC2(CC1C)OCC(C)c1sc(C(F)(F)F)cc12.
What is the InChIKey of (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine?
The InChIKey is QTTFKQVDDDKDFT-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H33F3N4O2S2/c1-14-13-30-20(17-9-18(21(22,23)24)31-19(14)17)5-6-27(15(2)10-20)11-16(25)12-28(26)7-8-32(3,4)29/h9,12,14-15H,3,5-8,10-11,13,25-26H2,1-2,4H3/b16-12-.
What are the key properties of (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine?
(Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine has a molecular weight of 494.65 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[amino-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine is sourced from PubChem (CID 169139417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).