4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C21H22ClN5O4S — CID 163391316

IUPAC4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESCOc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCOC2C)s1
InChIInChI=1S/C21H22ClN5O4S/c1-11-6-14(15-7-18(22)24-9-17(15)29-3)16(8-23-11)19(28)25-20-26-27-21(32-20)31-10-13-4-5-30-12(13)2/h6-9,12-13H,4-5,10H2,1-3H3,(H,25,26,28)
InChIKeyIPTATKPWNYRJRS-UHFFFAOYSA-N
MW475.96 g/mol
LogP4.02
Rot. Bonds7

About 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 163391316) has the molecular formula C21H22ClN5O4S and a molecular weight of 475.96 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID163391316
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.96 g/mol
Exact Mass475.11
IUPAC Name4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESCOc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCOC2C)s1
InChIInChI=1S/C21H22ClN5O4S/c1-11-6-14(15-7-18(22)24-9-17(15)29-3)16(8-23-11)19(28)25-20-26-27-21(32-20)31-10-13-4-5-30-12(13)2/h6-9,12-13H,4-5,10H2,1-3H3,(H,25,26,28)
InChIKeyIPTATKPWNYRJRS-UHFFFAOYSA-N
XLogP4.02
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 163391316) is 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCOC2C)s1.
What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is IPTATKPWNYRJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4S/c1-11-6-14(15-7-18(22)24-9-17(15)29-3)16(8-23-11)19(28)25-20-26-27-21(32-20)31-10-13-4-5-30-12(13)2/h6-9,12-13H,4-5,10H2,1-3H3,(H,25,26,28).
What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 475.96 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[(2-methyloxolan-3-yl)methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 163391316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).