4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid

C16H26N4O3S — CID 175454334

IUPAC4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid
SMILESCC(=O)Nc1ncc(CN2CCN(C(=O)O)C(C(C)(C)C)C2C)s1
InChIInChI=1S/C16H26N4O3S/c1-10-13(16(3,4)5)20(15(22)23)7-6-19(10)9-12-8-17-14(24-12)18-11(2)21/h8,10,13H,6-7,9H2,1-5H3,(H,22,23)(H,17,18,21)
InChIKeyDDQUNDGTSWSMMN-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.70
Rot. Bonds3

About 4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid

4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid (PubChem CID 175454334) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid
PubChem CID175454334
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid
SMILESCC(=O)Nc1ncc(CN2CCN(C(=O)O)C(C(C)(C)C)C2C)s1
InChIInChI=1S/C16H26N4O3S/c1-10-13(16(3,4)5)20(15(22)23)7-6-19(10)9-12-8-17-14(24-12)18-11(2)21/h8,10,13H,6-7,9H2,1-5H3,(H,22,23)(H,17,18,21)
InChIKeyDDQUNDGTSWSMMN-UHFFFAOYSA-N
XLogP2.70
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid (CID 175454334) is 4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid is CC(=O)Nc1ncc(CN2CCN(C(=O)O)C(C(C)(C)C)C2C)s1.
What is the InChIKey of 4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid?
The InChIKey is DDQUNDGTSWSMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-10-13(16(3,4)5)20(15(22)23)7-6-19(10)9-12-8-17-14(24-12)18-11(2)21/h8,10,13H,6-7,9H2,1-5H3,(H,22,23)(H,17,18,21).
What are the key properties of 4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid?
4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid has a molecular weight of 354.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175454334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).