N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide

C21H20ClN5O3S — CID 155353971

IUPACN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide
SMILESC[C@H]1[C@H]2OCCN(c3cnccc3C(=O)Nc3nnc(OCc4ccc(Cl)cc4)s3)[C@@H]12
InChIInChI=1S/C21H20ClN5O3S/c1-12-17-18(12)29-9-8-27(17)16-10-23-7-6-15(16)19(28)24-20-25-26-21(31-20)30-11-13-2-4-14(22)5-3-13/h2-7,10,12,17-18H,8-9,11H2,1H3,(H,24,25,28)/t12-,17+,18-/m1/s1
InChIKeyJUYGDAXXLDLZNA-OCBCSQNSSA-N
MW457.94 g/mol
LogP3.64
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide

N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide (PubChem CID 155353971) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide
PubChem CID155353971
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide
SMILESC[C@H]1[C@H]2OCCN(c3cnccc3C(=O)Nc3nnc(OCc4ccc(Cl)cc4)s3)[C@@H]12
InChIInChI=1S/C21H20ClN5O3S/c1-12-17-18(12)29-9-8-27(17)16-10-23-7-6-15(16)19(28)24-20-25-26-21(31-20)30-11-13-2-4-14(22)5-3-13/h2-7,10,12,17-18H,8-9,11H2,1H3,(H,24,25,28)/t12-,17+,18-/m1/s1
InChIKeyJUYGDAXXLDLZNA-OCBCSQNSSA-N
XLogP3.64
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-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]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide (CID 155353971) is N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide is C[C@H]1[C@H]2OCCN(c3cnccc3C(=O)Nc3nnc(OCc4ccc(Cl)cc4)s3)[C@@H]12.
What is the InChIKey of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide?
The InChIKey is JUYGDAXXLDLZNA-OCBCSQNSSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-12-17-18(12)29-9-8-27(17)16-10-23-7-6-15(16)19(28)24-20-25-26-21(31-20)30-11-13-2-4-14(22)5-3-13/h2-7,10,12,17-18H,8-9,11H2,1H3,(H,24,25,28)/t12-,17+,18-/m1/s1.
What are the key properties of N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide?
N-[5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 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]-3-[(1R,6S,7R)-7-methyl-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 155353971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).