N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide

C19H21N5O3S — CID 169420920

IUPACN-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
SMILESO=C(NCc1ncc[nH]1)c1cc2c(s1)CCOC21CCN(c2ncco2)CC1
InChIInChI=1S/C19H21N5O3S/c25-17(23-12-16-20-4-5-21-16)15-11-13-14(28-15)1-9-27-19(13)2-7-24(8-3-19)18-22-6-10-26-18/h4-6,10-11H,1-3,7-9,12H2,(H,20,21)(H,23,25)
InChIKeyMIGPFUOGICFOCK-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.46
Rot. Bonds4

About N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide

N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide (PubChem CID 169420920) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
PubChem CID169420920
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
SMILESO=C(NCc1ncc[nH]1)c1cc2c(s1)CCOC21CCN(c2ncco2)CC1
InChIInChI=1S/C19H21N5O3S/c25-17(23-12-16-20-4-5-21-16)15-11-13-14(28-15)1-9-27-19(13)2-7-24(8-3-19)18-22-6-10-26-18/h4-6,10-11H,1-3,7-9,12H2,(H,20,21)(H,23,25)
InChIKeyMIGPFUOGICFOCK-UHFFFAOYSA-N
XLogP2.46
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide (CID 169420920) is N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide is O=C(NCc1ncc[nH]1)c1cc2c(s1)CCOC21CCN(c2ncco2)CC1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
The InChIKey is MIGPFUOGICFOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c25-17(23-12-16-20-4-5-21-16)15-11-13-14(28-15)1-9-27-19(13)2-7-24(8-3-19)18-22-6-10-26-18/h4-6,10-11H,1-3,7-9,12H2,(H,20,21)(H,23,25).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide?
N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-1'-(1,3-oxazol-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 169420920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).