N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide

C16H17BrN6O4S — CID 141478397

IUPACN-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H17BrN6O4S/c17-11-1-3-12(4-2-11)19-16(25)22-7-5-21(6-8-22)10-13(24)20-15-18-9-14(28-15)23(26)27/h1-4,9H,5-8,10H2,(H,19,25)(H,18,20,24)
InChIKeyVCVFCBFQAFUHIR-UHFFFAOYSA-N
MW469.32 g/mol
LogP2.60
Rot. Bonds5

About N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide

N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide (PubChem CID 141478397) has the molecular formula C16H17BrN6O4S and a molecular weight of 469.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide
PubChem CID141478397
Molecular FormulaC16H17BrN6O4S
Molecular Weight469.32 g/mol
Exact Mass468.02
IUPAC NameN-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H17BrN6O4S/c17-11-1-3-12(4-2-11)19-16(25)22-7-5-21(6-8-22)10-13(24)20-15-18-9-14(28-15)23(26)27/h1-4,9H,5-8,10H2,(H,19,25)(H,18,20,24)
InChIKeyVCVFCBFQAFUHIR-UHFFFAOYSA-N
XLogP2.60
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 52.60
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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Related Compounds

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6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide (CID 141478397) is N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide is O=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide?
The InChIKey is VCVFCBFQAFUHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O4S/c17-11-1-3-12(4-2-11)19-16(25)22-7-5-21(6-8-22)10-13(24)20-15-18-9-14(28-15)23(26)27/h1-4,9H,5-8,10H2,(H,19,25)(H,18,20,24).
What are the key properties of N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide?
N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide has a molecular weight of 469.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxamide is sourced from PubChem (CID 141478397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).