2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide

C17H20N4O5S3 — CID 46673177

IUPAC2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(Sc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])sc1CC(N)=O
InChIInChI=1S/C17H20N4O5S3/c1-11-15(10-16(18)22)28-17(19-11)27-14-6-5-12(9-13(14)21(23)24)29(25,26)20-7-3-2-4-8-20/h5-6,9H,2-4,7-8,10H2,1H3,(H2,18,22)
InChIKeyMWLRFYNRXMVQMJ-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.71
Rot. Bonds7

About 2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide

2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide (PubChem CID 46673177) has the molecular formula C17H20N4O5S3 and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide
PubChem CID46673177
Molecular FormulaC17H20N4O5S3
Molecular Weight456.57 g/mol
Exact Mass456.06
IUPAC Name2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(Sc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])sc1CC(N)=O
InChIInChI=1S/C17H20N4O5S3/c1-11-15(10-16(18)22)28-17(19-11)27-14-6-5-12(9-13(14)21(23)24)29(25,26)20-7-3-2-4-8-20/h5-6,9H,2-4,7-8,10H2,1H3,(H2,18,22)
InChIKeyMWLRFYNRXMVQMJ-UHFFFAOYSA-N
XLogP2.71
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

2-[2-[4-(tert-butylsulfamoyl)-2-nitrophenyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24574428
5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
CID 24525953
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
CID 24508543
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
2-[4-(2-nitro-4-piperidin-1-ylsulfonylanilino)phenyl]acetamide
CID 46405187
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole
CID 29107164
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 24525961
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide (CID 46673177) is 2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide is Cc1nc(Sc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])sc1CC(N)=O.
What is the InChIKey of 2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is MWLRFYNRXMVQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S3/c1-11-15(10-16(18)22)28-17(19-11)27-14-6-5-12(9-13(14)21(23)24)29(25,26)20-7-3-2-4-8-20/h5-6,9H,2-4,7-8,10H2,1H3,(H2,18,22).
What are the key properties of 2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide?
2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 456.57 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 46673177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).