6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one

C15H15ClN4O3S — CID 171819005

IUPAC6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one
SMILESCOc1c(C)cc(CNc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C15H15ClN4O3S/c1-8-6-9(23-14(21)12(8)22-3)7-17-15-19-18-13(24-15)11-10(16)4-5-20(11)2/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyUYTBXFGCJYBYAT-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.08
Rot. Bonds5

About 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one

6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one (PubChem CID 171819005) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one.

Molecular Properties

Compound Name6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one
PubChem CID171819005
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC Name6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one
SMILESCOc1c(C)cc(CNc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C15H15ClN4O3S/c1-8-6-9(23-14(21)12(8)22-3)7-17-15-19-18-13(24-15)11-10(16)4-5-20(11)2/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyUYTBXFGCJYBYAT-UHFFFAOYSA-N
XLogP3.08
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one 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 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one?
The IUPAC name of 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one (CID 171819005) is 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one.
What is the SMILES notation for 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one?
The canonical SMILES for 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one is COc1c(C)cc(CNc2nnc(-c3c(Cl)ccn3C)s2)oc1=O.
What is the InChIKey of 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one?
The InChIKey is UYTBXFGCJYBYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c1-8-6-9(23-14(21)12(8)22-3)7-17-15-19-18-13(24-15)11-10(16)4-5-20(11)2/h4-6H,7H2,1-3H3,(H,17,19).
What are the key properties of 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one?
6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one has a molecular weight of 366.83 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-3-methoxy-4-methylpyran-2-one is sourced from PubChem (CID 171819005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).