N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine

C22H22ClF2N5O2S — CID 76750708

IUPACN-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine
SMILESCc1nn(-c2ncccc2C=NO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C22H22ClF2N5O2S/c1-14-16(12-30(28-14)20-15(10-27-31)3-2-6-26-20)11-29-7-4-21(5-8-29)19-17(9-18(23)33-19)22(24,25)13-32-21/h2-3,6,9-10,12,31H,4-5,7-8,11,13H2,1H3
InChIKeyOWLJCHWQDDNUGR-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.71
Rot. Bonds4

About N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine

N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine (PubChem CID 76750708) has the molecular formula C22H22ClF2N5O2S and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine
PubChem CID76750708
Molecular FormulaC22H22ClF2N5O2S
Molecular Weight493.97 g/mol
Exact Mass493.12
IUPAC NameN-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine
SMILESCc1nn(-c2ncccc2C=NO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C22H22ClF2N5O2S/c1-14-16(12-30(28-14)20-15(10-27-31)3-2-6-26-20)11-29-7-4-21(5-8-29)19-17(9-18(23)33-19)22(24,25)13-32-21/h2-3,6,9-10,12,31H,4-5,7-8,11,13H2,1H3
InChIKeyOWLJCHWQDDNUGR-UHFFFAOYSA-N
XLogP4.71
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine with MolForge

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Related Compounds

(NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid
CID 172946906
4-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]morpholin-3-one
CID 58268636
2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid
CID 158063936
2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 88861848
1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 159499649
[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol
CID 90078379
2-chloro-4,4-difluoro-1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]
CID 67168213
N-methyl-2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 44561496
ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate
CID 162589097
1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 58268634
2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 163779226
2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]
CID 67169870

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine (CID 76750708) is N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine is Cc1nn(-c2ncccc2C=NO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine?
The InChIKey is OWLJCHWQDDNUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2S/c1-14-16(12-30(28-14)20-15(10-27-31)3-2-6-26-20)11-29-7-4-21(5-8-29)19-17(9-18(23)33-19)22(24,25)13-32-21/h2-3,6,9-10,12,31H,4-5,7-8,11,13H2,1H3.
What are the key properties of N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine?
N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine has a molecular weight of 493.97 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 76750708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).