N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C21H27N3O4S2 — CID 126644150

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCNCC2)OC(C)C3)nc1
InChIInChI=1S/C21H27N3O4S2/c1-3-30(26,27)17-5-4-16(23-13-17)12-24-20(25)18-11-15-10-14(2)28-21(19(15)29-18)6-8-22-9-7-21/h4-5,11,13-14,22H,3,6-10,12H2,1-2H3,(H,24,25)
InChIKeyLQIIZMRLGKEPHR-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.41
Rot. Bonds5

About N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 126644150) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID126644150
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCNCC2)OC(C)C3)nc1
InChIInChI=1S/C21H27N3O4S2/c1-3-30(26,27)17-5-4-16(23-13-17)12-24-20(25)18-11-15-10-14(2)28-21(19(15)29-18)6-8-22-9-7-21/h4-5,11,13-14,22H,3,6-10,12H2,1-2H3,(H,24,25)
InChIKeyLQIIZMRLGKEPHR-UHFFFAOYSA-N
XLogP2.41
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 126644150) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCNCC2)OC(C)C3)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is LQIIZMRLGKEPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-3-30(26,27)17-5-4-16(23-13-17)12-24-20(25)18-11-15-10-14(2)28-21(19(15)29-18)6-8-22-9-7-21/h4-5,11,13-14,22H,3,6-10,12H2,1-2H3,(H,24,25).
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 126644150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).