(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

C19H31FN4OS — CID 169139314

IUPAC(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
SMILESCCc1cc2c(s1)CCOC21CCN(C/C(N)=C/N(N)CCCF)CC1
InChIInChI=1S/C19H31FN4OS/c1-2-16-12-17-18(26-16)4-11-25-19(17)5-9-23(10-6-19)13-15(21)14-24(22)8-3-7-20/h12,14H,2-11,13,21-22H2,1H3/b15-14-
InChIKeyJTBLJSNEPAIDMZ-PFONDFGASA-N
MW382.55 g/mol
LogP2.51
Rot. Bonds7

About (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

(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 (PubChem CID 169139314) has the molecular formula C19H31FN4OS and a molecular weight of 382.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169139314
Molecular FormulaC19H31FN4OS
Molecular Weight382.55 g/mol
Exact Mass382.22
IUPAC Name(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
SMILESCCc1cc2c(s1)CCOC21CCN(C/C(N)=C/N(N)CCCF)CC1
InChIInChI=1S/C19H31FN4OS/c1-2-16-12-17-18(26-16)4-11-25-19(17)5-9-23(10-6-19)13-15(21)14-24(22)8-3-7-20/h12,14H,2-11,13,21-22H2,1H3/b15-14-
InChIKeyJTBLJSNEPAIDMZ-PFONDFGASA-N
XLogP2.51
TPSA67.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
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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Related Compounds

(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
Ethane;1'-prop-1-en-2-yl-2-(1,1,2,2-tetrafluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169138502
3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutan-1-amine
CID 169138537
6-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-1H-pyridin-2-one
CID 169138590
(Z)-1-[amino(3,3-dimethylbutyl)amino]-3-[2-chloro-4-(1-fluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]prop-1-en-2-amine
CID 169138858
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
(2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139040
ethane;(2'S,7R)-2'-methyl-1'-prop-1-en-2-yl-2-(1,1,2-trifluoropropyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139166
(2'S)-2-(2,2-difluoroethyl)-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139228

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc2c(s1)CCOC21CCN(C/C(N)=C/N(N)CCCF)CC1.
What is the InChIKey of (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?
The InChIKey is JTBLJSNEPAIDMZ-PFONDFGASA-N. The full InChI is InChI=1S/C19H31FN4OS/c1-2-16-12-17-18(26-16)4-11-25-19(17)5-9-23(10-6-19)13-15(21)14-24(22)8-3-7-20/h12,14H,2-11,13,21-22H2,1H3/b15-14-.
What are the key properties of (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?
(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 has a molecular weight of 382.55 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169139314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).