4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid

C16H17N5O5S — CID 121266866

IUPAC4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1CN1CCN(C(=O)O)CC1
InChIInChI=1S/C16H17N5O5S/c22-14(18-15-17-9-13(27-15)21(25)26)12-4-2-1-3-11(12)10-19-5-7-20(8-6-19)16(23)24/h1-4,9H,5-8,10H2,(H,23,24)(H,17,18,22)
InChIKeyOHNPRQAXPCZKCT-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.10
Rot. Bonds5

About 4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 121266866) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID121266866
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Name4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1CN1CCN(C(=O)O)CC1
InChIInChI=1S/C16H17N5O5S/c22-14(18-15-17-9-13(27-15)21(25)26)12-4-2-1-3-11(12)10-19-5-7-20(8-6-19)16(23)24/h1-4,9H,5-8,10H2,(H,23,24)(H,17,18,22)
InChIKeyOHNPRQAXPCZKCT-UHFFFAOYSA-N
XLogP2.10
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid (CID 121266866) is 4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid is O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1CN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is OHNPRQAXPCZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5S/c22-14(18-15-17-9-13(27-15)21(25)26)12-4-2-1-3-11(12)10-19-5-7-20(8-6-19)16(23)24/h1-4,9H,5-8,10H2,(H,23,24)(H,17,18,22).
What are the key properties of 4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 391.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 121266866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).