2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

C16H17N7O3S3 — CID 43032288

IUPAC2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
SMILESCNc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)s1
InChIInChI=1S/C16H17N7O3S3/c1-10(27-16-22-21-15(17-2)28-16)13(24)20-11-4-6-12(7-5-11)29(25,26)23-14-18-8-3-9-19-14/h3-10H,1-2H3,(H,17,21)(H,20,24)(H,18,19,23)
InChIKeyGFZBLIYEDGNDFO-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.29
Rot. Bonds8

About 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 43032288) has the molecular formula C16H17N7O3S3 and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
PubChem CID43032288
Molecular FormulaC16H17N7O3S3
Molecular Weight451.56 g/mol
Exact Mass451.06
IUPAC Name2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
SMILESCNc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)s1
InChIInChI=1S/C16H17N7O3S3/c1-10(27-16-22-21-15(17-2)28-16)13(24)20-11-4-6-12(7-5-11)29(25,26)23-14-18-8-3-9-19-14/h3-10H,1-2H3,(H,17,21)(H,20,24)(H,18,19,23)
InChIKeyGFZBLIYEDGNDFO-UHFFFAOYSA-N
XLogP2.29
TPSA138.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25034800
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 25034797
N-[4-[(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 100756184
N-(4-ethylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16516140
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 25046340
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 42972069
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 25407280
N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 55996127
(2R)-2-phenylsulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 92674258
(2S)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2581707

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (CID 43032288) is 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is CNc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)s1.
What is the InChIKey of 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is GFZBLIYEDGNDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3S3/c1-10(27-16-22-21-15(17-2)28-16)13(24)20-11-4-6-12(7-5-11)29(25,26)23-14-18-8-3-9-19-14/h3-10H,1-2H3,(H,17,21)(H,20,24)(H,18,19,23).
What are the key properties of 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 451.56 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 43032288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).