tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate

C17H27N5O4S — CID 54339095

IUPACtert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate
SMILESCc1nc(N=C(N)N)sc1C(=O)N1CCC(OCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N5O4S/c1-10-13(27-16(20-10)21-15(18)19)14(24)22-7-5-11(6-8-22)25-9-12(23)26-17(2,3)4/h11H,5-9H2,1-4H3,(H4,18,19,20,21)
InChIKeyTXQWZKBWJLVXFK-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.32
Rot. Bonds5

About tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate

tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate (PubChem CID 54339095) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate
PubChem CID54339095
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC Nametert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate
SMILESCc1nc(N=C(N)N)sc1C(=O)N1CCC(OCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N5O4S/c1-10-13(27-16(20-10)21-15(18)19)14(24)22-7-5-11(6-8-22)25-9-12(23)26-17(2,3)4/h11H,5-9H2,1-4H3,(H4,18,19,20,21)
InChIKeyTXQWZKBWJLVXFK-UHFFFAOYSA-N
XLogP1.32
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate (CID 54339095) is tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate is Cc1nc(N=C(N)N)sc1C(=O)N1CCC(OCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate?
The InChIKey is TXQWZKBWJLVXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-10-13(27-16(20-10)21-15(18)19)14(24)22-7-5-11(6-8-22)25-9-12(23)26-17(2,3)4/h11H,5-9H2,1-4H3,(H4,18,19,20,21).
What are the key properties of tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate?
tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate has a molecular weight of 397.50 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 54339095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).