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

C18H25N5O3S3 — CID 55996127

IUPACN-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)Sc2nnc(N3CCCC3)s2)cc1
InChIInChI=1S/C18H25N5O3S3/c1-12(2)22-29(25,26)15-8-6-14(7-9-15)19-16(24)13(3)27-18-21-20-17(28-18)23-10-4-5-11-23/h6-9,12-13,22H,4-5,10-11H2,1-3H3,(H,19,24)
InChIKeyDWZKGBAKEBQOMP-UHFFFAOYSA-N
MW455.63 g/mol
LogP2.94
Rot. Bonds8

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

N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 55996127) has the molecular formula C18H25N5O3S3 and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID55996127
Molecular FormulaC18H25N5O3S3
Molecular Weight455.63 g/mol
Exact Mass455.11
IUPAC NameN-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)Sc2nnc(N3CCCC3)s2)cc1
InChIInChI=1S/C18H25N5O3S3/c1-12(2)22-29(25,26)15-8-6-14(7-9-15)19-16(24)13(3)27-18-21-20-17(28-18)23-10-4-5-11-23/h6-9,12-13,22H,4-5,10-11H2,1-3H3,(H,19,24)
InChIKeyDWZKGBAKEBQOMP-UHFFFAOYSA-N
XLogP2.94
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 60563813
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CID 25034797
N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 60563878
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 43032288
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 40608681
(2R)-2-(4-fluorophenyl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 7553964
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25034800
(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7257254
(2R)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41023074
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2102707
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2127030
2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 55996127) is N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)Sc2nnc(N3CCCC3)s2)cc1.
What is the InChIKey of N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is DWZKGBAKEBQOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S3/c1-12(2)22-29(25,26)15-8-6-14(7-9-15)19-16(24)13(3)27-18-21-20-17(28-18)23-10-4-5-11-23/h6-9,12-13,22H,4-5,10-11H2,1-3H3,(H,19,24).
What are the key properties of N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 455.63 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 55996127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).