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

C20H21ClN2O2S — CID 164725935

IUPAC2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1noc2cc(C3CC4(CC(C)N3)OCCc3cc(Cl)sc34)ccc12
InChIInChI=1S/C20H21ClN2O2S/c1-11-9-20(19-14(5-6-24-20)8-18(21)26-19)10-16(22-11)13-3-4-15-12(2)23-25-17(15)7-13/h3-4,7-8,11,16,22H,5-6,9-10H2,1-2H3
InChIKeyOIHADIPAFCEPBS-UHFFFAOYSA-N
MW388.92 g/mol
LogP5.13
Rot. Bonds1

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

2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725935) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725935
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1noc2cc(C3CC4(CC(C)N3)OCCc3cc(Cl)sc34)ccc12
InChIInChI=1S/C20H21ClN2O2S/c1-11-9-20(19-14(5-6-24-20)8-18(21)26-19)10-16(22-11)13-3-4-15-12(2)23-25-17(15)7-13/h3-4,7-8,11,16,22H,5-6,9-10H2,1-2H3
InChIKeyOIHADIPAFCEPBS-UHFFFAOYSA-N
XLogP5.13
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164725935) is 2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Cc1noc2cc(C3CC4(CC(C)N3)OCCc3cc(Cl)sc34)ccc12.
What is the InChIKey of 2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is OIHADIPAFCEPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-11-9-20(19-14(5-6-24-20)8-18(21)26-19)10-16(22-11)13-3-4-15-12(2)23-25-17(15)7-13/h3-4,7-8,11,16,22H,5-6,9-10H2,1-2H3.
What are the key properties of 2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 388.92 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).