N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide

C22H29N3O2S2 — CID 123415283

IUPACN-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide
SMILESCN(CC(O)N(C)C(=O)C(C)(CS)CS)c1ccc(C=Cc2ccccn2)cc1
InChIInChI=1S/C22H29N3O2S2/c1-22(15-28,16-29)21(27)25(3)20(26)14-24(2)19-11-8-17(9-12-19)7-10-18-6-4-5-13-23-18/h4-13,20,26,28-29H,14-16H2,1-3H3
InChIKeyZOFDIZUESXYXMV-UHFFFAOYSA-N
MW431.63 g/mol
LogP3.33
Rot. Bonds9

About N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide

N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide (PubChem CID 123415283) has the molecular formula C22H29N3O2S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide
PubChem CID123415283
Molecular FormulaC22H29N3O2S2
Molecular Weight431.63 g/mol
Exact Mass431.17
IUPAC NameN-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide
SMILESCN(CC(O)N(C)C(=O)C(C)(CS)CS)c1ccc(C=Cc2ccccn2)cc1
InChIInChI=1S/C22H29N3O2S2/c1-22(15-28,16-29)21(27)25(3)20(26)14-24(2)19-11-8-17(9-12-19)7-10-18-6-4-5-13-23-18/h4-13,20,26,28-29H,14-16H2,1-3H3
InChIKeyZOFDIZUESXYXMV-UHFFFAOYSA-N
XLogP3.33
TPSA56.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The IUPAC name of N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide (CID 123415283) is N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide.
What is the SMILES notation for N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The canonical SMILES for N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide is CN(CC(O)N(C)C(=O)C(C)(CS)CS)c1ccc(C=Cc2ccccn2)cc1.
What is the InChIKey of N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide?
The InChIKey is ZOFDIZUESXYXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S2/c1-22(15-28,16-29)21(27)25(3)20(26)14-24(2)19-11-8-17(9-12-19)7-10-18-6-4-5-13-23-18/h4-13,20,26,28-29H,14-16H2,1-3H3.
What are the key properties of N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide?
N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide has a molecular weight of 431.63 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-[N-methyl-4-(2-pyridin-2-ylethenyl)anilino]ethyl]-N,2-dimethyl-3-sulfanyl-2-(sulfanylmethyl)propanamide is sourced from PubChem (CID 123415283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).