(Z)-1-[amino(2-methylsulfonylethyl)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

C20H31F3N4O3S2 — CID 169139259

IUPAC(Z)-1-[amino(2-methylsulfonylethyl)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
SMILESCC1COC2(CCN(C/C(N)=C/N(N)CCS(C)(=O)=O)C(C)C2)c2cc(C(F)(F)F)sc21
InChIInChI=1S/C20H31F3N4O3S2/c1-13-12-30-19(16-8-17(20(21,22)23)31-18(13)16)4-5-26(14(2)9-19)10-15(24)11-27(25)6-7-32(3,28)29/h8,11,13-14H,4-7,9-10,12,24-25H2,1-3H3/b15-11-
InChIKeyDNMDSQBOZBQEGO-PTNGSMBKSA-N
MW496.62 g/mol
LogP2.60
Rot. Bonds6

About (Z)-1-[amino(2-methylsulfonylethyl)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-methylsulfonylethyl)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 169139259) has the molecular formula C20H31F3N4O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is (Z)-1-[amino(2-methylsulfonylethyl)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-methylsulfonylethyl)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 CID169139259
Molecular FormulaC20H31F3N4O3S2
Molecular Weight496.62 g/mol
Exact Mass496.18
IUPAC Name(Z)-1-[amino(2-methylsulfonylethyl)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
SMILESCC1COC2(CCN(C/C(N)=C/N(N)CCS(C)(=O)=O)C(C)C2)c2cc(C(F)(F)F)sc21
InChIInChI=1S/C20H31F3N4O3S2/c1-13-12-30-19(16-8-17(20(21,22)23)31-18(13)16)4-5-26(14(2)9-19)10-15(24)11-27(25)6-7-32(3,28)29/h8,11,13-14H,4-7,9-10,12,24-25H2,1-3H3/b15-11-
InChIKeyDNMDSQBOZBQEGO-PTNGSMBKSA-N
XLogP2.60
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine
CID 164725765
(Z)-3-(2-methylsulfonylethylimino)-2-[(2'S,4S,6'S)-6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine
CID 164726167
3-(2-methylsulfonylethylimino)-2-[(2'S,4S,6'S)-6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine
CID 165054585
(Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
CID 167489684
(Z)-2-[amino(methyl)amino]ethenamine;2-(2,2,2-trifluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169137646
(Z)-2-[amino(methyl)amino]-1-[2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
CID 169137664
(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
1'-[[1-(2,2-difluorocyclobutyl)-3-methyl-2H-triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138896
1-cyano-N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]methanesulfonamide
CID 169138926
(Z)-1-[amino(3-fluoropropyl)amino]-3-(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)prop-1-en-2-amine
CID 169139314
(Z)-1-[amino-[2-(methyl-methylidene-oxo-lambda6-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
N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide
CID 169139916

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(2-methylsulfonylethyl)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-methylsulfonylethyl)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 169139259) is (Z)-1-[amino(2-methylsulfonylethyl)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-methylsulfonylethyl)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-methylsulfonylethyl)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 CC1COC2(CCN(C/C(N)=C/N(N)CCS(C)(=O)=O)C(C)C2)c2cc(C(F)(F)F)sc21.
What is the InChIKey of (Z)-1-[amino(2-methylsulfonylethyl)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 DNMDSQBOZBQEGO-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H31F3N4O3S2/c1-13-12-30-19(16-8-17(20(21,22)23)31-18(13)16)4-5-26(14(2)9-19)10-15(24)11-27(25)6-7-32(3,28)29/h8,11,13-14H,4-7,9-10,12,24-25H2,1-3H3/b15-11-.
What are the key properties of (Z)-1-[amino(2-methylsulfonylethyl)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-methylsulfonylethyl)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 496.62 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[amino(2-methylsulfonylethyl)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 169139259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).