2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole

C20H20ClN3OS — CID 141116472

IUPAC2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole
SMILESCc1cccc2c1CC[C@H]2c1nnc(-c2cnc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C20H20ClN3OS/c1-11(2)25-18-17(21)9-13(10-22-18)19-23-24-20(26-19)16-8-7-14-12(3)5-4-6-15(14)16/h4-6,9-11,16H,7-8H2,1-3H3/t16-/m1/s1
InChIKeyDNVACCIRWSMLKA-MRXNPFEDSA-N
MW385.92 g/mol
LogP5.43
Rot. Bonds4

About 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole

2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole (PubChem CID 141116472) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole
PubChem CID141116472
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole
SMILESCc1cccc2c1CC[C@H]2c1nnc(-c2cnc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C20H20ClN3OS/c1-11(2)25-18-17(21)9-13(10-22-18)19-23-24-20(26-19)16-8-7-14-12(3)5-4-6-15(14)16/h4-6,9-11,16H,7-8H2,1-3H3/t16-/m1/s1
InChIKeyDNVACCIRWSMLKA-MRXNPFEDSA-N
XLogP5.43
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole (CID 141116472) is 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole is Cc1cccc2c1CC[C@H]2c1nnc(-c2cnc(OC(C)C)c(Cl)c2)s1.
What is the InChIKey of 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole?
The InChIKey is DNVACCIRWSMLKA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-11(2)25-18-17(21)9-13(10-22-18)19-23-24-20(26-19)16-8-7-14-12(3)5-4-6-15(14)16/h4-6,9-11,16H,7-8H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole?
2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole has a molecular weight of 385.92 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-5-[(1R)-4-methyl-2,3-dihydro-1H-inden-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 141116472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).