1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C21H28N4O2S — CID 170506393

IUPAC1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCC(C)NC(=O)c1cc2c(s1)C1(CCN(Cc3cccnc3N)CC1)OCC2
InChIInChI=1S/C21H28N4O2S/c1-14(2)24-20(26)17-12-15-5-11-27-21(18(15)28-17)6-9-25(10-7-21)13-16-4-3-8-23-19(16)22/h3-4,8,12,14H,5-7,9-11,13H2,1-2H3,(H2,22,23)(H,24,26)
InChIKeyCWSHQTRGWCILFN-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.93
Rot. Bonds4

About 1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 170506393) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID170506393
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCC(C)NC(=O)c1cc2c(s1)C1(CCN(Cc3cccnc3N)CC1)OCC2
InChIInChI=1S/C21H28N4O2S/c1-14(2)24-20(26)17-12-15-5-11-27-21(18(15)28-17)6-9-25(10-7-21)13-16-4-3-8-23-19(16)22/h3-4,8,12,14H,5-7,9-11,13H2,1-2H3,(H2,22,23)(H,24,26)
InChIKeyCWSHQTRGWCILFN-UHFFFAOYSA-N
XLogP2.93
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of 1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 170506393) is 1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for 1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for 1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CC(C)NC(=O)c1cc2c(s1)C1(CCN(Cc3cccnc3N)CC1)OCC2.
What is the InChIKey of 1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is CWSHQTRGWCILFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14(2)24-20(26)17-12-15-5-11-27-21(18(15)28-17)6-9-25(10-7-21)13-16-4-3-8-23-19(16)22/h3-4,8,12,14H,5-7,9-11,13H2,1-2H3,(H2,22,23)(H,24,26).
What are the key properties of 1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-amino-3-pyridinyl)methyl]-N-propan-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 170506393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).