4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide

C15H23N3O2S — CID 16733412

IUPAC4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide
SMILESCN(C)c1ccc(C(=O)NCCCCNC(=O)CS)cc1
InChIInChI=1S/C15H23N3O2S/c1-18(2)13-7-5-12(6-8-13)15(20)17-10-4-3-9-16-14(19)11-21/h5-8,21H,3-4,9-11H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyBTMXKFKUNIPMAH-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.31
Rot. Bonds8

About 4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide

4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide (PubChem CID 16733412) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide
PubChem CID16733412
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide
SMILESCN(C)c1ccc(C(=O)NCCCCNC(=O)CS)cc1
InChIInChI=1S/C15H23N3O2S/c1-18(2)13-7-5-12(6-8-13)15(20)17-10-4-3-9-16-14(19)11-21/h5-8,21H,3-4,9-11H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyBTMXKFKUNIPMAH-UHFFFAOYSA-N
XLogP1.31
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide (CID 16733412) is 4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide is CN(C)c1ccc(C(=O)NCCCCNC(=O)CS)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide?
The InChIKey is BTMXKFKUNIPMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-18(2)13-7-5-12(6-8-13)15(20)17-10-4-3-9-16-14(19)11-21/h5-8,21H,3-4,9-11H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of 4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide?
4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide has a molecular weight of 309.44 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[4-[(2-sulfanylacetyl)amino]butyl]benzamide is sourced from PubChem (CID 16733412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).