5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide

C15H18N2O3S — CID 106296661

IUPAC5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide
SMILESNc1ccc2sc(C(=O)NC3(CO)CCOCC3)cc2c1
InChIInChI=1S/C15H18N2O3S/c16-11-1-2-12-10(7-11)8-13(21-12)14(19)17-15(9-18)3-5-20-6-4-15/h1-2,7-8,18H,3-6,9,16H2,(H,17,19)
InChIKeyXZNAMCMKOLDZKE-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.75
Rot. Bonds3

About 5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide

5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 106296661) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID106296661
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide
SMILESNc1ccc2sc(C(=O)NC3(CO)CCOCC3)cc2c1
InChIInChI=1S/C15H18N2O3S/c16-11-1-2-12-10(7-11)8-13(21-12)14(19)17-15(9-18)3-5-20-6-4-15/h1-2,7-8,18H,3-6,9,16H2,(H,17,19)
InChIKeyXZNAMCMKOLDZKE-UHFFFAOYSA-N
XLogP1.75
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[1-(hydroxymethyl)cyclopentyl]-1-benzothiophene-2-carboxamide
CID 62522722
2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215417
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 62525440
N-[4-(hydroxymethyl)oxan-4-yl]naphthalene-2-carboxamide
CID 103954237
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115357836
N-[4-(hydroxymethyl)oxan-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 103954059
2-[1-(1-benzothiophene-2-carbonylamino)cyclopentyl]acetic acid
CID 64673369
5-amino-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107843229
2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296686
5-amino-N-(2,2-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 113303500
4-(2-aminoethyl)-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298903

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide (CID 106296661) is 5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide is Nc1ccc2sc(C(=O)NC3(CO)CCOCC3)cc2c1.
What is the InChIKey of 5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is XZNAMCMKOLDZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c16-11-1-2-12-10(7-11)8-13(21-12)14(19)17-15(9-18)3-5-20-6-4-15/h1-2,7-8,18H,3-6,9,16H2,(H,17,19).
What are the key properties of 5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide?
5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 306.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106296661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).