(2'S,6'S,7S)-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 164725626

IUPAC(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1noc2cc([C@@H]3C[C@]4(C[C@H](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/t11-,16-,20-/m0/s1
InChIKeyOIHADIPAFCEPBS-QUGJLEDBSA-N
MW388.92 g/mol
LogP5.13
Rot. Bonds1

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

(2'S,6'S,7S)-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 164725626) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is (2'S,6'S,7S)-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 Name(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725626
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1noc2cc([C@@H]3C[C@]4(C[C@H](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/t11-,16-,20-/m0/s1
InChIKeyOIHADIPAFCEPBS-QUGJLEDBSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Acetyl-2-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl)ethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 21471794
6-Acetyl-2-(2-(4-(5-chloro-1,2-benzisoxazol-3-yl)piperidin-1-yl)ethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 21471989
5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine;dihydrochloride
CID 68922389
5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine
CID 68925793
2-Chloro-2'-[5-(methoxymethyl)-1,2-oxazol-3-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725566
(2'S,6'S,7S)-2-chloro-2'-[5-(methoxymethyl)-1,2-oxazol-3-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725706
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1,2-oxazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725737
2-Chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725749
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725778
(2'S,6'S,7S)-2-chloro-2'-(3-cyclopropyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725821
2-Chloro-2'-methyl-6'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725854
2-Chloro-2'-methyl-6'-(1,2-oxazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725872

Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-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'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164725626) is (2'S,6'S,7S)-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'S,6'S,7S)-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'S,6'S,7S)-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([C@@H]3C[C@]4(C[C@H](C)N3)OCCc3cc(Cl)sc34)ccc12.
What is the InChIKey of (2'S,6'S,7S)-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-QUGJLEDBSA-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/t11-,16-,20-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methyl-1,2-benzoxazol-6-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-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'S,6'S,7S)-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 164725626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).