N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide

C37H43N5O4S2 — CID 144697898

IUPACN-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide
SMILESO=C(CCCCCNC(=O)c1ccccc1S)Nc1ccccc1.O=C(CCCCCNC(=O)c1ccccc1S)Nc1cccnc1
InChIInChI=1S/C19H22N2O2S.C18H21N3O2S/c22-18(21-15-9-3-1-4-10-15)13-5-2-8-14-20-19(23)16-11-6-7-12-17(16)24;22-17(21-14-7-6-11-19-13-14)10-2-1-5-12-20-18(23)15-8-3-4-9-16(15)24/h1,3-4,6-7,9-12,24H,2,5,8,13-14H2,(H,20,23)(H,21,22);3-4,6-9,11,13,24H,1-2,5,10,12H2,(H,20,23)(H,21,22)
InChIKeyDMXHRSGIYJXAPG-UHFFFAOYSA-N
MW685.92 g/mol
LogP7.20
Rot. Bonds16

About N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide

N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide (PubChem CID 144697898) has the molecular formula C37H43N5O4S2 and a molecular weight of 685.92 g/mol. Its IUPAC name is N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide
PubChem CID144697898
Molecular FormulaC37H43N5O4S2
Molecular Weight685.92 g/mol
Exact Mass685.28
IUPAC NameN-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide
SMILESO=C(CCCCCNC(=O)c1ccccc1S)Nc1ccccc1.O=C(CCCCCNC(=O)c1ccccc1S)Nc1cccnc1
InChIInChI=1S/C19H22N2O2S.C18H21N3O2S/c22-18(21-15-9-3-1-4-10-15)13-5-2-8-14-20-19(23)16-11-6-7-12-17(16)24;22-17(21-14-7-6-11-19-13-14)10-2-1-5-12-20-18(23)15-8-3-4-9-16(15)24/h1,3-4,6-7,9-12,24H,2,5,8,13-14H2,(H,20,23)(H,21,22);3-4,6-9,11,13,24H,1-2,5,10,12H2,(H,20,23)(H,21,22)
InChIKeyDMXHRSGIYJXAPG-UHFFFAOYSA-N
XLogP7.20
TPSA129.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.92
LogP ≤ 57.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-oxo-4-(pyridin-3-ylamino)butyl]benzamide
CID 39761141
N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126
4,4-diphenyl-N-pyridin-3-ylbutanamide
CID 11976417
N-(2-phenylethyl)-N'-pyridin-3-ylbutanediamide
CID 51362474
2-sulfanyl-N-[6-[1-(2-sulfanylphenyl)ethenylamino]hexyl]benzamide
CID 126714257
6-(2-oxopropanoylamino)-N-phenylhexanamide
CID 162677801
3-acetamido-N-pyridin-3-ylpropanamide
CID 91801519
2-(pentanoylamino)-N-pyridin-3-ylbenzamide
CID 30336770
N-(4-phenylmethoxyphenyl)-N'-pyridin-3-ylpentanediamide
CID 51362775
6-formamido-N-phenylhexanamide
CID 156509815
2-amino-N-[2-[hydroxy(pyridine-3-carbonyl)carbamoyl]phenyl]-N'-phenyloctanediamide
CID 91608012
N-phenyl-10-sulfanyldecanamide
CID 89127946

Frequently Asked Questions

What is the IUPAC name of N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide?
The IUPAC name of N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide (CID 144697898) is N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide.
What is the SMILES notation for N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide?
The canonical SMILES for N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide is O=C(CCCCCNC(=O)c1ccccc1S)Nc1ccccc1.O=C(CCCCCNC(=O)c1ccccc1S)Nc1cccnc1.
What is the InChIKey of N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide?
The InChIKey is DMXHRSGIYJXAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S.C18H21N3O2S/c22-18(21-15-9-3-1-4-10-15)13-5-2-8-14-20-19(23)16-11-6-7-12-17(16)24;22-17(21-14-7-6-11-19-13-14)10-2-1-5-12-20-18(23)15-8-3-4-9-16(15)24/h1,3-4,6-7,9-12,24H,2,5,8,13-14H2,(H,20,23)(H,21,22);3-4,6-9,11,13,24H,1-2,5,10,12H2,(H,20,23)(H,21,22).
What are the key properties of N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide?
N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide has a molecular weight of 685.92 g/mol, XLogP of 7.20, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-anilino-6-oxohexyl)-2-sulfanylbenzamide;N-[6-oxo-6-(pyridin-3-ylamino)hexyl]-2-sulfanylbenzamide is sourced from PubChem (CID 144697898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).