tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate

C15H22N4O4S — CID 11245173

IUPACtert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C15H22N4O4S/c1-10-11(12(21)19-7-5-18(9-20)6-8-19)24-13(16-10)17-14(22)23-15(2,3)4/h9H,5-8H2,1-4H3,(H,16,17,22)
InChIKeyDFXNWJNEFCFJBF-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.71
Rot. Bonds3

About tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 11245173) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID11245173
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Nametert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C15H22N4O4S/c1-10-11(12(21)19-7-5-18(9-20)6-8-19)24-13(16-10)17-14(22)23-15(2,3)4/h9H,5-8H2,1-4H3,(H,16,17,22)
InChIKeyDFXNWJNEFCFJBF-UHFFFAOYSA-N
XLogP1.71
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate (CID 11245173) is tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate is Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N1CCN(C=O)CC1.
What is the InChIKey of tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is DFXNWJNEFCFJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-10-11(12(21)19-7-5-18(9-20)6-8-19)24-13(16-10)17-14(22)23-15(2,3)4/h9H,5-8H2,1-4H3,(H,16,17,22).
What are the key properties of tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 354.43 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-formylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 11245173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).