N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide

C17H24N2O3S — CID 58608886

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide
SMILESO=C(CS)NCCCCCC(=O)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H24N2O3S/c20-16(4-2-1-3-8-18-17(21)12-23)19-11-13-5-6-15-14(10-13)7-9-22-15/h5-6,10,23H,1-4,7-9,11-12H2,(H,18,21)(H,19,20)
InChIKeyCPBDSVCFFDLICJ-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.84
Rot. Bonds9

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide (PubChem CID 58608886) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide
PubChem CID58608886
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide
SMILESO=C(CS)NCCCCCC(=O)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H24N2O3S/c20-16(4-2-1-3-8-18-17(21)12-23)19-11-13-5-6-15-14(10-13)7-9-22-15/h5-6,10,23H,1-4,7-9,11-12H2,(H,18,21)(H,19,20)
InChIKeyCPBDSVCFFDLICJ-UHFFFAOYSA-N
XLogP1.84
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pentanamide
CID 110787032
N-[5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)pentyl]-3-piperidin-1-ylpropanamide
CID 123217543
3-amino-N-(3,4-dihydro-2H-chromen-6-ylmethyl)propanamide
CID 82496307
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]propanamide
CID 115162653
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid
CID 115177230
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate
CID 167799892
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]butanamide
CID 110790414

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide (CID 58608886) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide is O=C(CS)NCCCCCC(=O)NCc1ccc2c(c1)CCO2.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide?
The InChIKey is CPBDSVCFFDLICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-16(4-2-1-3-8-18-17(21)12-23)19-11-13-5-6-15-14(10-13)7-9-22-15/h5-6,10,23H,1-4,7-9,11-12H2,(H,18,21)(H,19,20).
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide has a molecular weight of 336.46 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide is sourced from PubChem (CID 58608886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).