N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide

C20H19ClN6O3S — CID 155342307

IUPACN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
SMILESO=C1CN(c2ncccc2C(=O)Nc2nnc(OCc3ccc(Cl)cc3)s2)CCCN1
InChIInChI=1S/C20H19ClN6O3S/c21-14-6-4-13(5-7-14)12-30-20-26-25-19(31-20)24-18(29)15-3-1-8-23-17(15)27-10-2-9-22-16(28)11-27/h1,3-8H,2,9-12H2,(H,22,28)(H,24,25,29)
InChIKeyRYBKACUFCFMSQY-UHFFFAOYSA-N
MW458.93 g/mol
LogP2.74
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide (PubChem CID 155342307) has the molecular formula C20H19ClN6O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
PubChem CID155342307
Molecular FormulaC20H19ClN6O3S
Molecular Weight458.93 g/mol
Exact Mass458.09
IUPAC NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
SMILESO=C1CN(c2ncccc2C(=O)Nc2nnc(OCc3ccc(Cl)cc3)s2)CCCN1
InChIInChI=1S/C20H19ClN6O3S/c21-14-6-4-13(5-7-14)12-30-20-26-25-19(31-20)24-18(29)15-3-1-8-23-17(15)27-10-2-9-22-16(28)11-27/h1,3-8H,2,9-12H2,(H,22,28)(H,24,25,29)
InChIKeyRYBKACUFCFMSQY-UHFFFAOYSA-N
XLogP2.74
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide 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-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide (CID 155342307) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide is O=C1CN(c2ncccc2C(=O)Nc2nnc(OCc3ccc(Cl)cc3)s2)CCCN1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide?
The InChIKey is RYBKACUFCFMSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3S/c21-14-6-4-13(5-7-14)12-30-20-26-25-19(31-20)24-18(29)15-3-1-8-23-17(15)27-10-2-9-22-16(28)11-27/h1,3-8H,2,9-12H2,(H,22,28)(H,24,25,29).
What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide?
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155342307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).