N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide

C18H19N5O4S — CID 91227231

IUPACN-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C=Cc2ccc([N+](=O)[O-])cc2)c(CN2CCNC(=O)C2)s1
InChIInChI=1S/C18H19N5O4S/c1-12(24)20-18-21-15(7-4-13-2-5-14(6-3-13)23(26)27)16(28-18)10-22-9-8-19-17(25)11-22/h2-7H,8-11H2,1H3,(H,19,25)(H,20,21,24)
InChIKeyRKIRCVSHSRPCOS-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.11
Rot. Bonds6

About N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide

N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 91227231) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID91227231
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC NameN-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C=Cc2ccc([N+](=O)[O-])cc2)c(CN2CCNC(=O)C2)s1
InChIInChI=1S/C18H19N5O4S/c1-12(24)20-18-21-15(7-4-13-2-5-14(6-3-13)23(26)27)16(28-18)10-22-9-8-19-17(25)11-22/h2-7H,8-11H2,1H3,(H,19,25)(H,20,21,24)
InChIKeyRKIRCVSHSRPCOS-UHFFFAOYSA-N
XLogP2.11
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.11
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'}

Analyze N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide
CID 91007536
methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 91610545
[4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid
CID 175246160
N-[5-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide
CID 86595596
4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976789
4-[(2-hydrazinyl-5-nitrophenyl)methyl]piperazin-2-one
CID 62246881
N-[4-[2-(4-nitrophenyl)ethenyl]-2-pyridinyl]acetamide
CID 139794873
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide
CID 3548894
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108732758
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 7202879

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide (CID 91227231) is N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C=Cc2ccc([N+](=O)[O-])cc2)c(CN2CCNC(=O)C2)s1.
What is the InChIKey of N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is RKIRCVSHSRPCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-12(24)20-18-21-15(7-4-13-2-5-14(6-3-13)23(26)27)16(28-18)10-22-9-8-19-17(25)11-22/h2-7H,8-11H2,1H3,(H,19,25)(H,20,21,24).
What are the key properties of N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 401.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 91227231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).