N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C18H25N5O3S2 — CID 133228886

IUPACN-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCCC(C)C3)cc2)s1
InChIInChI=1S/C18H25N5O3S2/c1-3-16(24)20-17-21-22-18(27-17)28(25,26)19-11-14-6-8-15(9-7-14)23-10-4-5-13(2)12-23/h6-9,13,19H,3-5,10-12H2,1-2H3,(H,20,21,24)
InChIKeyQZMIGYHCZAZAJE-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.60
Rot. Bonds7

About N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 133228886) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID133228886
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC NameN-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCCC(C)C3)cc2)s1
InChIInChI=1S/C18H25N5O3S2/c1-3-16(24)20-17-21-22-18(27-17)28(25,26)19-11-14-6-8-15(9-7-14)23-10-4-5-13(2)12-23/h6-9,13,19H,3-5,10-12H2,1-2H3,(H,20,21,24)
InChIKeyQZMIGYHCZAZAJE-UHFFFAOYSA-N
XLogP2.60
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100698955
4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100715371
N-[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]propanamide
CID 95875500
2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 125052572
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278603
2,5-dichloro-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132664382
N-[5-(ethylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100748256
N-[5-[(4-morpholin-4-ylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100726833
N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 100610781
N-[5-(3-methylpiperidin-1-yl)-2-pyridinyl]propanamide
CID 113030760
2,5-dimethyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132655966
methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate
CID 132665048

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 133228886) is N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCCC(C)C3)cc2)s1.
What is the InChIKey of N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is QZMIGYHCZAZAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-3-16(24)20-17-21-22-18(27-17)28(25,26)19-11-14-6-8-15(9-7-14)23-10-4-5-13(2)12-23/h6-9,13,19H,3-5,10-12H2,1-2H3,(H,20,21,24).
What are the key properties of N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 423.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 133228886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).