2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C15H21ClF2N4OS — CID 164726168

IUPAC2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCN1CC(C2CC3(CC(C(F)F)N2)OCCc2cc(Cl)sc23)NN1
InChIInChI=1S/C15H21ClF2N4OS/c1-22-7-11(20-21-22)9-5-15(6-10(19-9)14(17)18)13-8(2-3-23-15)4-12(16)24-13/h4,9-11,14,19-21H,2-3,5-7H2,1H3
InChIKeyRPAXUWUWXPCZDB-UHFFFAOYSA-N
MW378.88 g/mol
LogP1.88
Rot. Bonds2

About 2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164726168) has the molecular formula C15H21ClF2N4OS and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164726168
Molecular FormulaC15H21ClF2N4OS
Molecular Weight378.88 g/mol
Exact Mass378.11
IUPAC Name2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCN1CC(C2CC3(CC(C(F)F)N2)OCCc2cc(Cl)sc23)NN1
InChIInChI=1S/C15H21ClF2N4OS/c1-22-7-11(20-21-22)9-5-15(6-10(19-9)14(17)18)13-8(2-3-23-15)4-12(16)24-13/h4,9-11,14,19-21H,2-3,5-7H2,1H3
InChIKeyRPAXUWUWXPCZDB-UHFFFAOYSA-N
XLogP1.88
TPSA48.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164726168) is 2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CN1CC(C2CC3(CC(C(F)F)N2)OCCc2cc(Cl)sc23)NN1.
What is the InChIKey of 2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is RPAXUWUWXPCZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF2N4OS/c1-22-7-11(20-21-22)9-5-15(6-10(19-9)14(17)18)13-8(2-3-23-15)4-12(16)24-13/h4,9-11,14,19-21H,2-3,5-7H2,1H3.
What are the key properties of 2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 378.88 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2'-(difluoromethyl)-6'-(1-methyltriazolidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164726168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).