[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone

C22H22N4O3S — CID 24590537

IUPAC[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESCc1nc(CN2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2)cs1
InChIInChI=1S/C22H22N4O3S/c1-16-23-19(15-30-16)14-24-9-11-25(12-10-24)20-8-7-18(13-21(20)26(28)29)22(27)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyBZWVTLJLHLVXKN-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.91
Rot. Bonds6

About [4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone

[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 24590537) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is [4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID24590537
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESCc1nc(CN2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2)cs1
InChIInChI=1S/C22H22N4O3S/c1-16-23-19(15-30-16)14-24-9-11-25(12-10-24)20-8-7-18(13-21(20)26(28)29)22(27)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3
InChIKeyBZWVTLJLHLVXKN-UHFFFAOYSA-N
XLogP3.91
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
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

4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30019503
4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
CID 133272989
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 38470224
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25337168
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 171701082

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone (CID 24590537) is [4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone is Cc1nc(CN2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2)cs1.
What is the InChIKey of [4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is BZWVTLJLHLVXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-16-23-19(15-30-16)14-24-9-11-25(12-10-24)20-8-7-18(13-21(20)26(28)29)22(27)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of [4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 422.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 24590537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).