7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol

C19H21ClN2O3S — CID 167024087

IUPAC7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cccc4c3OC(O)N4)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C19H21ClN2O3S/c1-10-8-19(17-11(5-6-24-19)7-15(20)26-17)9-14(21-10)12-3-2-4-13-16(12)25-18(23)22-13/h2-4,7,10,14,18,21-23H,5-6,8-9H2,1H3/t10-,14-,18?,19-/m0/s1
InChIKeyVAFJSVWPWRYVSV-TWJYUAGZSA-N
MW392.91 g/mol
LogP3.76
Rot. Bonds1

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

7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol (PubChem CID 167024087) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol.

Molecular Properties

Compound Name7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol
PubChem CID167024087
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cccc4c3OC(O)N4)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C19H21ClN2O3S/c1-10-8-19(17-11(5-6-24-19)7-15(20)26-17)9-14(21-10)12-3-2-4-13-16(12)25-18(23)22-13/h2-4,7,10,14,18,21-23H,5-6,8-9H2,1H3/t10-,14-,18?,19-/m0/s1
InChIKeyVAFJSVWPWRYVSV-TWJYUAGZSA-N
XLogP3.76
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725563
2-chloro-2'-methyl-6'-(6-methyl-2-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726128
2-chloro-2'-methyl-6'-pyridazin-4-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726140
2-chloro-2'-methyl-6'-(2-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726138
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(6-methyl-3-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726085
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725631
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine
CID 164726164
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methylpyrazin-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726079
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]pyrimidin-2-amine
CID 164725799
(2'S,6'R)-2-chloro-2',6'-dicyclopropylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 163838810
5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-N-methylpyrimidin-2-amine
CID 164725678
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 165027170

Frequently Asked Questions

What is the IUPAC name of 7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol?
The IUPAC name of 7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol (CID 167024087) is 7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol.
What is the SMILES notation for 7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol?
The canonical SMILES for 7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol is C[C@H]1C[C@@]2(C[C@@H](c3cccc4c3OC(O)N4)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of 7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol?
The InChIKey is VAFJSVWPWRYVSV-TWJYUAGZSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-10-8-19(17-11(5-6-24-19)7-15(20)26-17)9-14(21-10)12-3-2-4-13-16(12)25-18(23)22-13/h2-4,7,10,14,18,21-23H,5-6,8-9H2,1H3/t10-,14-,18?,19-/m0/s1.
What are the key properties of 7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol?
7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol has a molecular weight of 392.91 g/mol, XLogP of 3.76, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2,3-dihydro-1,3-benzoxazol-2-ol is sourced from PubChem (CID 167024087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).