N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide

C16H18N4O4S2 — CID 20874427

IUPACN-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide
SMILESCCCc1nn2c(=O)cc(COc3ccc(NS(C)(=O)=O)cc3)nc2s1
InChIInChI=1S/C16H18N4O4S2/c1-3-4-14-18-20-15(21)9-12(17-16(20)25-14)10-24-13-7-5-11(6-8-13)19-26(2,22)23/h5-9,19H,3-4,10H2,1-2H3
InChIKeyIRRLLIWOERQFJH-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.05
Rot. Bonds7

About N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide

N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide (PubChem CID 20874427) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide
PubChem CID20874427
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC NameN-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide
SMILESCCCc1nn2c(=O)cc(COc3ccc(NS(C)(=O)=O)cc3)nc2s1
InChIInChI=1S/C16H18N4O4S2/c1-3-4-14-18-20-15(21)9-12(17-16(20)25-14)10-24-13-7-5-11(6-8-13)19-26(2,22)23/h5-9,19H,3-4,10H2,1-2H3
InChIKeyIRRLLIWOERQFJH-UHFFFAOYSA-N
XLogP2.05
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide (CID 20874427) is N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide is CCCc1nn2c(=O)cc(COc3ccc(NS(C)(=O)=O)cc3)nc2s1.
What is the InChIKey of N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide?
The InChIKey is IRRLLIWOERQFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-3-4-14-18-20-15(21)9-12(17-16(20)25-14)10-24-13-7-5-11(6-8-13)19-26(2,22)23/h5-9,19H,3-4,10H2,1-2H3.
What are the key properties of N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide?
N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide has a molecular weight of 394.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 20874427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).