N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C17H23N5O5S3 — CID 100596907

IUPACN-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1
InChIInChI=1S/C17H23N5O5S3/c1-2-15(23)18-16-19-20-17(28-16)29(24,25)21-13-7-9-14(10-8-13)30(26,27)22-11-5-3-4-6-12-22/h7-10,21H,2-6,11-12H2,1H3,(H,18,19,23)
InChIKeyZRAYMOQTEHFPHZ-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.25
Rot. Bonds7

About N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100596907) has the molecular formula C17H23N5O5S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100596907
Molecular FormulaC17H23N5O5S3
Molecular Weight473.60 g/mol
Exact Mass473.09
IUPAC NameN-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1
InChIInChI=1S/C17H23N5O5S3/c1-2-15(23)18-16-19-20-17(28-16)29(24,25)21-13-7-9-14(10-8-13)30(26,27)22-11-5-3-4-6-12-22/h7-10,21H,2-6,11-12H2,1H3,(H,18,19,23)
InChIKeyZRAYMOQTEHFPHZ-UHFFFAOYSA-N
XLogP2.25
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100510355
N-[5-[(4-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100663694
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
CID 3312448
N-[5-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100656363
N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56919403
N-[5-[(2,6-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100735030
N-[5-[(2,6-difluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100558951
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
N-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]propanamide
CID 100769985
4-piperidin-1-ylsulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109809
4-(azepan-1-ylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109823

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 100596907) is N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1.
What is the InChIKey of N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is ZRAYMOQTEHFPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O5S3/c1-2-15(23)18-16-19-20-17(28-16)29(24,25)21-13-7-9-14(10-8-13)30(26,27)22-11-5-3-4-6-12-22/h7-10,21H,2-6,11-12H2,1H3,(H,18,19,23).
What are the key properties of N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 473.60 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(azepan-1-ylsulfonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100596907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).