(5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride

C22H29ClN2O4S2 — CID 146345949

IUPAC(5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCNCC2)O[C@H](C)C3)cc1.Cl
InChIInChI=1S/C22H28N2O4S2.ClH/c1-3-30(26,27)18-6-4-16(5-7-18)14-24-21(25)19-13-17-12-15(2)28-22(20(17)29-19)8-10-23-11-9-22;/h4-7,13,15,23H,3,8-12,14H2,1-2H3,(H,24,25);1H/t15-;/m1./s1
InChIKeySNHPWTABFWZDPG-XFULWGLBSA-N
MW485.07 g/mol
LogP3.43
Rot. Bonds5

About (5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride

(5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride (PubChem CID 146345949) has the molecular formula C22H29ClN2O4S2 and a molecular weight of 485.07 g/mol. Its IUPAC name is (5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride
PubChem CID146345949
Molecular FormulaC22H29ClN2O4S2
Molecular Weight485.07 g/mol
Exact Mass484.13
IUPAC Name(5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCNCC2)O[C@H](C)C3)cc1.Cl
InChIInChI=1S/C22H28N2O4S2.ClH/c1-3-30(26,27)18-6-4-16(5-7-18)14-24-21(25)19-13-17-12-15(2)28-22(20(17)29-19)8-10-23-11-9-22;/h4-7,13,15,23H,3,8-12,14H2,1-2H3,(H,24,25);1H/t15-;/m1./s1
InChIKeySNHPWTABFWZDPG-XFULWGLBSA-N
XLogP3.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.07
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride?
The IUPAC name of (5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride (CID 146345949) is (5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride.
What is the SMILES notation for (5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride?
The canonical SMILES for (5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCNCC2)O[C@H](C)C3)cc1.Cl.
What is the InChIKey of (5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride?
The InChIKey is SNHPWTABFWZDPG-XFULWGLBSA-N. The full InChI is InChI=1S/C22H28N2O4S2.ClH/c1-3-30(26,27)18-6-4-16(5-7-18)14-24-21(25)19-13-17-12-15(2)28-22(20(17)29-19)8-10-23-11-9-22;/h4-7,13,15,23H,3,8-12,14H2,1-2H3,(H,24,25);1H/t15-;/m1./s1.
What are the key properties of (5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride?
(5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride has a molecular weight of 485.07 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride is sourced from PubChem (CID 146345949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).