[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol

C17H21N5O5S — CID 133476616

IUPAC[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCN(C(C)c3nccs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O5S/c1-11-13(10-23)9-14(21(24)25)16(15(11)22(26)27)20-6-4-19(5-7-20)12(2)17-18-3-8-28-17/h3,8-9,12,23H,4-7,10H2,1-2H3
InChIKeyQNUILMNSAZBOQB-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.64
Rot. Bonds6

About [2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol

[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol (PubChem CID 133476616) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
PubChem CID133476616
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(N2CCN(C(C)c3nccs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O5S/c1-11-13(10-23)9-14(21(24)25)16(15(11)22(26)27)20-6-4-19(5-7-20)12(2)17-18-3-8-28-17/h3,8-9,12,23H,4-7,10H2,1-2H3
InChIKeyQNUILMNSAZBOQB-UHFFFAOYSA-N
XLogP2.64
TPSA125.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476609
[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
CID 133272207
2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476620
2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole
CID 122143737
2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476537
[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133453671
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476612
[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064
[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
CID 133315551
5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 133476732
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
CID 133447834

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol?
The IUPAC name of [2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol (CID 133476616) is [2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol.
What is the SMILES notation for [2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol?
The canonical SMILES for [2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(N2CCN(C(C)c3nccs3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol?
The InChIKey is QNUILMNSAZBOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-11-13(10-23)9-14(21(24)25)16(15(11)22(26)27)20-6-4-19(5-7-20)12(2)17-18-3-8-28-17/h3,8-9,12,23H,4-7,10H2,1-2H3.
What are the key properties of [2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol?
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol has a molecular weight of 407.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol is sourced from PubChem (CID 133476616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).