4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole

C16H20N4O4S2 — CID 133391314

IUPAC4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
SMILESCc1nc(N2CCN(c3ccc([N+](=O)[O-])c(S(C)(=O)=O)c3)CC2)sc1C
InChIInChI=1S/C16H20N4O4S2/c1-11-12(2)25-16(17-11)19-8-6-18(7-9-19)13-4-5-14(20(21)22)15(10-13)26(3,23)24/h4-5,10H,6-9H2,1-3H3
InChIKeyCKTDPTNHYQJAEF-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.40
Rot. Bonds4

About 4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole

4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole (PubChem CID 133391314) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
PubChem CID133391314
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
SMILESCc1nc(N2CCN(c3ccc([N+](=O)[O-])c(S(C)(=O)=O)c3)CC2)sc1C
InChIInChI=1S/C16H20N4O4S2/c1-11-12(2)25-16(17-11)19-8-6-18(7-9-19)13-4-5-14(20(21)22)15(10-13)26(3,23)24/h4-5,10H,6-9H2,1-3H3
InChIKeyCKTDPTNHYQJAEF-UHFFFAOYSA-N
XLogP2.40
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
CID 133391198
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
CID 133400573
4,5-dimethyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-1,3-thiazole
CID 75432040
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole
CID 133391156
6-chloro-2-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133405075
5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402192
3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133412591
8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402072
1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401505
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine
CID 133401501

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole (CID 133391314) is 4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole is Cc1nc(N2CCN(c3ccc([N+](=O)[O-])c(S(C)(=O)=O)c3)CC2)sc1C.
What is the InChIKey of 4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is CKTDPTNHYQJAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-11-12(2)25-16(17-11)19-8-6-18(7-9-19)13-4-5-14(20(21)22)15(10-13)26(3,23)24/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole?
4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 396.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 133391314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).