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

C12H14N4O4S3 — CID 133440701

IUPAC2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCN(c3nccs3)CC2)s1
InChIInChI=1S/C12H14N4O4S3/c1-23(19,20)10-8-9(16(17)18)11(22-10)14-3-5-15(6-4-14)12-13-2-7-21-12/h2,7-8H,3-6H2,1H3
InChIKeyMSWHXAYKGCTCMZ-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.84
Rot. Bonds4

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

2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole (PubChem CID 133440701) has the molecular formula C12H14N4O4S3 and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole
PubChem CID133440701
Molecular FormulaC12H14N4O4S3
Molecular Weight374.47 g/mol
Exact Mass374.02
IUPAC Name2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCN(c3nccs3)CC2)s1
InChIInChI=1S/C12H14N4O4S3/c1-23(19,20)10-8-9(16(17)18)11(22-10)14-3-5-15(6-4-14)12-13-2-7-21-12/h2,7-8H,3-6H2,1H3
InChIKeyMSWHXAYKGCTCMZ-UHFFFAOYSA-N
XLogP1.84
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
CID 133424017
(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
CID 75397596
3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133441527
2-(4-methylsulfonylpiperidin-1-yl)-1,3-thiazole
CID 167862176
1-(3-nitro-5-piperidin-1-ylsulfonylthiophen-2-yl)piperidine
CID 18445941
3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide
CID 47079011
[(2R)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-2-yl]methanol
CID 133441267
3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 68530752
1-(5-methylsulfonyl-3-nitrothiophen-2-yl)-3-(5-phenyl-1H-imidazol-2-yl)piperidine
CID 133430803
ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882
N-[3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 36818842
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
CID 36597297

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole (CID 133440701) is 2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole is CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCN(c3nccs3)CC2)s1.
What is the InChIKey of 2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is MSWHXAYKGCTCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S3/c1-23(19,20)10-8-9(16(17)18)11(22-10)14-3-5-15(6-4-14)12-13-2-7-21-12/h2,7-8H,3-6H2,1H3.
What are the key properties of 2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole?
2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 374.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 133440701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).