N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide

C17H20N2O2S — CID 71465564

IUPACN-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide
SMILESCc1csc(-c2ccc(N)c(NC(=O)C3CCOCC3)c2)c1
InChIInChI=1S/C17H20N2O2S/c1-11-8-16(22-10-11)13-2-3-14(18)15(9-13)19-17(20)12-4-6-21-7-5-12/h2-3,8-10,12H,4-7,18H2,1H3,(H,19,20)
InChIKeyLIWWFGDMKSSYEP-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.67
Rot. Bonds3

About N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide

N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide (PubChem CID 71465564) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide
PubChem CID71465564
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide
SMILESCc1csc(-c2ccc(N)c(NC(=O)C3CCOCC3)c2)c1
InChIInChI=1S/C17H20N2O2S/c1-11-8-16(22-10-11)13-2-3-14(18)15(9-13)19-17(20)12-4-6-21-7-5-12/h2-3,8-10,12H,4-7,18H2,1H3,(H,19,20)
InChIKeyLIWWFGDMKSSYEP-UHFFFAOYSA-N
XLogP3.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide?
The IUPAC name of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide (CID 71465564) is N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide is Cc1csc(-c2ccc(N)c(NC(=O)C3CCOCC3)c2)c1.
What is the InChIKey of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide?
The InChIKey is LIWWFGDMKSSYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-8-16(22-10-11)13-2-3-14(18)15(9-13)19-17(20)12-4-6-21-7-5-12/h2-3,8-10,12H,4-7,18H2,1H3,(H,19,20).
What are the key properties of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide?
N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 71465564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).