[5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol

C22H21ClN4O3S — CID 166789392

IUPAC[5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol
SMILESC=Nc1cc(CO)sc1/C(=N\C)c1cc(Cl)cc2c1OC(c1onc3c1CNCC3)C2
InChIInChI=1S/C22H21ClN4O3S/c1-24-17-8-13(10-28)31-22(17)19(25-2)14-7-12(23)5-11-6-18(29-20(11)14)21-15-9-26-4-3-16(15)27-30-21/h5,7-8,18,26,28H,1,3-4,6,9-10H2,2H3/b25-19-
InChIKeyVPCSIMPUSUEDBF-PLRJNAJWSA-N
MW456.96 g/mol
LogP4.00
Rot. Bonds5

About [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol

[5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol (PubChem CID 166789392) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol
PubChem CID166789392
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name[5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol
SMILESC=Nc1cc(CO)sc1/C(=N\C)c1cc(Cl)cc2c1OC(c1onc3c1CNCC3)C2
InChIInChI=1S/C22H21ClN4O3S/c1-24-17-8-13(10-28)31-22(17)19(25-2)14-7-12(23)5-11-6-18(29-20(11)14)21-15-9-26-4-3-16(15)27-30-21/h5,7-8,18,26,28H,1,3-4,6,9-10H2,2H3/b25-19-
InChIKeyVPCSIMPUSUEDBF-PLRJNAJWSA-N
XLogP4.00
TPSA92.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol with MolForge

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Related Compounds

1-[4-[(E)-1-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-1-enyl]-3-(methylideneamino)phenyl]propan-1-ol
CID 166789422
[4-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]furo[3,2-d]pyrimidin-6-yl]methanol
CID 158835835
[4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]furo[3,2-d]pyrimidin-6-yl]methanol
CID 162469850
1-[4-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]quinolin-7-yl]propan-1-ol
CID 159334658
[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methylcarbamic acid
CID 166784928
N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]methanesulfonamide
CID 157200763
3-[7-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]oxetan-3-ol
CID 161331973
4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-ol
CID 166789323
1-[4-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]furo[3,2-d]pyrimidin-6-yl]propan-1-ol
CID 158184325
4'-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]spiro[1,3-dioxane-5,6'-5,7-dihydrocyclopenta[b]pyridine]
CID 161439753
N-[[7-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-N-methyl-4-oxobutanamide
CID 166789357
[7-[(2R)-5-chloro-2-(2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methanol
CID 162469805

Frequently Asked Questions

What is the IUPAC name of [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol?
The IUPAC name of [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol (CID 166789392) is [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol.
What is the SMILES notation for [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol?
The canonical SMILES for [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol is C=Nc1cc(CO)sc1/C(=N\C)c1cc(Cl)cc2c1OC(c1onc3c1CNCC3)C2.
What is the InChIKey of [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol?
The InChIKey is VPCSIMPUSUEDBF-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-24-17-8-13(10-28)31-22(17)19(25-2)14-7-12(23)5-11-6-18(29-20(11)14)21-15-9-26-4-3-16(15)27-30-21/h5,7-8,18,26,28H,1,3-4,6,9-10H2,2H3/b25-19-.
What are the key properties of [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol?
[5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol has a molecular weight of 456.96 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[C-[5-chloro-2-(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylcarbonimidoyl]-4-(methylideneamino)thiophen-2-yl]methanol is sourced from PubChem (CID 166789392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).