tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H25ClN4O3S — CID 68764788

IUPACtert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)ccc2C1
InChIInChI=1S/C24H25ClN4O3S/c1-24(2,3)32-23(31)29-11-10-16-13-17(6-7-18(16)14-29)21(30)26-22-28-27-20(33-22)12-15-4-8-19(25)9-5-15/h4-9,13H,10-12,14H2,1-3H3,(H,26,28,30)
InChIKeyVJDYXTBNRPCYQA-UHFFFAOYSA-N
MW485.01 g/mol
LogP5.33
Rot. Bonds4

About tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 68764788) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID68764788
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Nametert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)ccc2C1
InChIInChI=1S/C24H25ClN4O3S/c1-24(2,3)32-23(31)29-11-10-16-13-17(6-7-18(16)14-29)21(30)26-22-28-27-20(33-22)12-15-4-8-19(25)9-5-15/h4-9,13H,10-12,14H2,1-3H3,(H,26,28,30)
InChIKeyVJDYXTBNRPCYQA-UHFFFAOYSA-N
XLogP5.33
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 68764788) is tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)ccc2C1.
What is the InChIKey of tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VJDYXTBNRPCYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-24(2,3)32-23(31)29-11-10-16-13-17(6-7-18(16)14-29)21(30)26-22-28-27-20(33-22)12-15-4-8-19(25)9-5-15/h4-9,13H,10-12,14H2,1-3H3,(H,26,28,30).
What are the key properties of tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 485.01 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 68764788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).