N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine

C22H25N3O3S — CID 45192403

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine
SMILESCc1oc(-c2cccs2)nc1CN1CCCC(Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H25N3O3S/c1-15-18(24-22(28-15)21-5-3-11-29-21)14-25-8-2-4-17(13-25)23-16-6-7-19-20(12-16)27-10-9-26-19/h3,5-7,11-12,17,23H,2,4,8-10,13-14H2,1H3
InChIKeyCSRBQAUBBXRRDM-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.56
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine (PubChem CID 45192403) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine
PubChem CID45192403
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine
SMILESCc1oc(-c2cccs2)nc1CN1CCCC(Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C22H25N3O3S/c1-15-18(24-22(28-15)21-5-3-11-29-21)14-25-8-2-4-17(13-25)23-16-6-7-19-20(12-16)27-10-9-26-19/h3,5-7,11-12,17,23H,2,4,8-10,13-14H2,1H3
InChIKeyCSRBQAUBBXRRDM-UHFFFAOYSA-N
XLogP4.56
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine (CID 45192403) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine is Cc1oc(-c2cccs2)nc1CN1CCCC(Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine?
The InChIKey is CSRBQAUBBXRRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-18(24-22(28-15)21-5-3-11-29-21)14-25-8-2-4-17(13-25)23-16-6-7-19-20(12-16)27-10-9-26-19/h3,5-7,11-12,17,23H,2,4,8-10,13-14H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine has a molecular weight of 411.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 45192403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).