formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide

C18H21N3O4S — CID 171686733

IUPACformic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide
SMILESNC(=O)c1cccnc1-c1cc2c(s1)C1(CCNCC1)OCC2.O=CO
InChIInChI=1S/C17H19N3O2S.CH2O2/c18-16(21)12-2-1-6-20-14(12)13-10-11-3-9-22-17(15(11)23-13)4-7-19-8-5-17;2-1-3/h1-2,6,10,19H,3-5,7-9H2,(H2,18,21);1H,(H,2,3)
InChIKeyPTQSAGUKIBWVFW-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.76
Rot. Bonds2

About formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide

formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide (PubChem CID 171686733) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Nameformic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide
PubChem CID171686733
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameformic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide
SMILESNC(=O)c1cccnc1-c1cc2c(s1)C1(CCNCC1)OCC2.O=CO
InChIInChI=1S/C17H19N3O2S.CH2O2/c18-16(21)12-2-1-6-20-14(12)13-10-11-3-9-22-17(15(11)23-13)4-7-19-8-5-17;2-1-3/h1-2,6,10,19H,3-5,7-9H2,(H2,18,21);1H,(H,2,3)
InChIKeyPTQSAGUKIBWVFW-UHFFFAOYSA-N
XLogP1.76
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide
CID 155505630
formic acid;2-(1H-indol-7-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 155940076
2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyrimidin-4-amine
CID 155504472
acetic acid;2-(6-thiomorpholin-4-ylpyridazin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 155972643
N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162633332
spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 162637655
2-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)pyridine-3-carboxamide
CID 102930554
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone
CID 164699150
N-[(3-methylsulfanylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162628233
2-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];dihydrochloride
CID 155938144
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170512633
N-[[4-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162630738

Frequently Asked Questions

What is the IUPAC name of formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide?
The IUPAC name of formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide (CID 171686733) is formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide.
What is the SMILES notation for formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide?
The canonical SMILES for formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide is NC(=O)c1cccnc1-c1cc2c(s1)C1(CCNCC1)OCC2.O=CO.
What is the InChIKey of formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide?
The InChIKey is PTQSAGUKIBWVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S.CH2O2/c18-16(21)12-2-1-6-20-14(12)13-10-11-3-9-22-17(15(11)23-13)4-7-19-8-5-17;2-1-3/h1-2,6,10,19H,3-5,7-9H2,(H2,18,21);1H,(H,2,3).
What are the key properties of formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide?
formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 171686733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).