3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde

C26H32ClN3O3S — CID 163367728

IUPAC3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde
SMILESCNC1CCC2(CC1)CCN(c1nc3cc(Cl)ccc3o1)CC2.O=Cc1ccc(SC2CC2)o1
InChIInChI=1S/C18H24ClN3O.C8H8O2S/c1-20-14-4-6-18(7-5-14)8-10-22(11-9-18)17-21-15-12-13(19)2-3-16(15)23-17;9-5-6-1-4-8(10-6)11-7-2-3-7/h2-3,12,14,20H,4-11H2,1H3;1,4-5,7H,2-3H2
InChIKeyKXEDNPDGUJMWRN-UHFFFAOYSA-N
MW502.08 g/mol
LogP6.58
Rot. Bonds5

About 3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde

3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde (PubChem CID 163367728) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde
PubChem CID163367728
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC Name3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde
SMILESCNC1CCC2(CC1)CCN(c1nc3cc(Cl)ccc3o1)CC2.O=Cc1ccc(SC2CC2)o1
InChIInChI=1S/C18H24ClN3O.C8H8O2S/c1-20-14-4-6-18(7-5-14)8-10-22(11-9-18)17-21-15-12-13(19)2-3-16(15)23-17;9-5-6-1-4-8(10-6)11-7-2-3-7/h2-3,12,14,20H,4-11H2,1H3;1,4-5,7H,2-3H2
InChIKeyKXEDNPDGUJMWRN-UHFFFAOYSA-N
XLogP6.58
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.08
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde?
The IUPAC name of 3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde (CID 163367728) is 3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde.
What is the SMILES notation for 3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde?
The canonical SMILES for 3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde is CNC1CCC2(CC1)CCN(c1nc3cc(Cl)ccc3o1)CC2.O=Cc1ccc(SC2CC2)o1.
What is the InChIKey of 3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde?
The InChIKey is KXEDNPDGUJMWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O.C8H8O2S/c1-20-14-4-6-18(7-5-14)8-10-22(11-9-18)17-21-15-12-13(19)2-3-16(15)23-17;9-5-6-1-4-8(10-6)11-7-2-3-7/h2-3,12,14,20H,4-11H2,1H3;1,4-5,7H,2-3H2.
What are the key properties of 3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde?
3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde has a molecular weight of 502.08 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-3-azaspiro[5.5]undecan-9-amine;5-cyclopropylsulfanylfuran-2-carbaldehyde is sourced from PubChem (CID 163367728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).