tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate

C21H28FN5O3S — CID 166030626

IUPACtert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nnc(-c2ccc(C(=O)N(C)C)c(F)c2)s1
InChIInChI=1S/C21H28FN5O3S/c1-13-12-26(20(29)30-21(2,3)4)9-10-27(13)19-24-23-17(31-19)14-7-8-15(16(22)11-14)18(28)25(5)6/h7-8,11,13H,9-10,12H2,1-6H3
InChIKeyWANLENLMVNAROW-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 166030626) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID166030626
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Nametert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nnc(-c2ccc(C(=O)N(C)C)c(F)c2)s1
InChIInChI=1S/C21H28FN5O3S/c1-13-12-26(20(29)30-21(2,3)4)9-10-27(13)19-24-23-17(31-19)14-7-8-15(16(22)11-14)18(28)25(5)6/h7-8,11,13H,9-10,12H2,1-6H3
InChIKeyWANLENLMVNAROW-UHFFFAOYSA-N
XLogP3.49
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 166030626) is tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1nnc(-c2ccc(C(=O)N(C)C)c(F)c2)s1.
What is the InChIKey of tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is WANLENLMVNAROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-13-12-26(20(29)30-21(2,3)4)9-10-27(13)19-24-23-17(31-19)14-7-8-15(16(22)11-14)18(28)25(5)6/h7-8,11,13H,9-10,12H2,1-6H3.
What are the key properties of tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-(dimethylcarbamoyl)-3-fluorophenyl]-1,3,4-thiadiazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166030626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).