3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide

C20H20ClN5O2S — CID 169137573

IUPAC3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cc([C@@H]3C[C@]4(CCN3)OCCc3cc(Cl)sc34)nn2)c1
InChIInChI=1S/C20H20ClN5O2S/c21-17-9-12-4-7-28-20(18(12)29-17)5-6-23-15(10-20)16-11-26(25-24-16)14-3-1-2-13(8-14)19(22)27/h1-3,8-9,11,15,23H,4-7,10H2,(H2,22,27)/t15-,20-/m0/s1
InChIKeyUXYBUDVCEKYDQO-YWZLYKJASA-N
MW429.93 g/mol
LogP2.97
Rot. Bonds3

About 3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide

3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide (PubChem CID 169137573) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide
PubChem CID169137573
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cc([C@@H]3C[C@]4(CCN3)OCCc3cc(Cl)sc34)nn2)c1
InChIInChI=1S/C20H20ClN5O2S/c21-17-9-12-4-7-28-20(18(12)29-17)5-6-23-15(10-20)16-11-26(25-24-16)14-3-1-2-13(8-14)19(22)27/h1-3,8-9,11,15,23H,4-7,10H2,(H2,22,27)/t15-,20-/m0/s1
InChIKeyUXYBUDVCEKYDQO-YWZLYKJASA-N
XLogP2.97
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol
CID 169137755
(2'S,6'R)-2-chloro-2',6'-dicyclopropylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 163838810
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'-(1-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725631
N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
CID 170128898
1-[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169140386
(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725563
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'S,7S)-2-chloro-2'-methyl-6'-(3-methylpyrazin-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726079
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
(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'-cyclobutyl-2-methyl-6'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 165059117

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide?
The IUPAC name of 3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide (CID 169137573) is 3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide.
What is the SMILES notation for 3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide?
The canonical SMILES for 3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide is NC(=O)c1cccc(-n2cc([C@@H]3C[C@]4(CCN3)OCCc3cc(Cl)sc34)nn2)c1.
What is the InChIKey of 3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide?
The InChIKey is UXYBUDVCEKYDQO-YWZLYKJASA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c21-17-9-12-4-7-28-20(18(12)29-17)5-6-23-15(10-20)16-11-26(25-24-16)14-3-1-2-13(8-14)19(22)27/h1-3,8-9,11,15,23H,4-7,10H2,(H2,22,27)/t15-,20-/m0/s1.
What are the key properties of 3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide?
3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide has a molecular weight of 429.93 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 169137573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).