N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide

C12H15N3O3S2 — CID 6461834

IUPACN-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc(CCCOc2ccccc2)s1
InChIInChI=1S/C12H15N3O3S2/c1-20(16,17)15-12-14-13-11(19-12)8-5-9-18-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)
InChIKeyKYJPNCJWHXGSOS-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.92
Rot. Bonds7

About N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide

N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide (PubChem CID 6461834) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
PubChem CID6461834
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC NameN-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc(CCCOc2ccccc2)s1
InChIInChI=1S/C12H15N3O3S2/c1-20(16,17)15-12-14-13-11(19-12)8-5-9-18-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)
InChIKeyKYJPNCJWHXGSOS-UHFFFAOYSA-N
XLogP1.92
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320789
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541
2-(4-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17319688
3-methyl-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319770
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-phenoxypropanamide
CID 35865392
4-chloro-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319563
3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17320419
N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine
CID 13272840
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 7920328
N-[5-(2-phenoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946201
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 2928745
3-(2-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 176555695

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The IUPAC name of N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide (CID 6461834) is N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nnc(CCCOc2ccccc2)s1.
What is the InChIKey of N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The InChIKey is KYJPNCJWHXGSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-20(16,17)15-12-14-13-11(19-12)8-5-9-18-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,14,15).
What are the key properties of N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide has a molecular weight of 313.40 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide is sourced from PubChem (CID 6461834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).