N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide

C17H19N5O2S2 — CID 46390517

IUPACN-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCc2nc3cc(C)c(C)cc3[nH]c2=O)s1
InChIInChI=1S/C17H19N5O2S2/c1-4-5-14(23)20-16-21-22-17(26-16)25-8-13-15(24)19-12-7-10(3)9(2)6-11(12)18-13/h6-7H,4-5,8H2,1-3H3,(H,19,24)(H,20,21,23)
InChIKeyMPOHXPRRYBFFMV-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.42
Rot. Bonds6

About N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 46390517) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID46390517
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC NameN-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCc2nc3cc(C)c(C)cc3[nH]c2=O)s1
InChIInChI=1S/C17H19N5O2S2/c1-4-5-14(23)20-16-21-22-17(26-16)25-8-13-15(24)19-12-7-10(3)9(2)6-11(12)18-13/h6-7H,4-5,8H2,1-3H3,(H,19,24)(H,20,21,23)
InChIKeyMPOHXPRRYBFFMV-UHFFFAOYSA-N
XLogP3.42
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide 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-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164774
2-(4-methoxyphenyl)-N-[5-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 46390491
N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 8007682
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073
N-[5-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 20939576
N-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220481
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028
N-[5-[(4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 22580272
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide
CID 46390416
6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2H-1,2,4-triazine-3,5-dione
CID 138015512
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839

Frequently Asked Questions

What is the IUPAC name of N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 46390517) is N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCc2nc3cc(C)c(C)cc3[nH]c2=O)s1.
What is the InChIKey of N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is MPOHXPRRYBFFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-4-5-14(23)20-16-21-22-17(26-16)25-8-13-15(24)19-12-7-10(3)9(2)6-11(12)18-13/h6-7H,4-5,8H2,1-3H3,(H,19,24)(H,20,21,23).
What are the key properties of N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 389.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 46390517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).