N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

C17H22N4O5S — CID 133271890

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCc1nc(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C17H22N4O5S/c1-12-13(2)26-17(19-12)11-18-15-7-6-14(10-16(15)21(22)23)27(24,25)20-8-4-3-5-9-20/h6-7,10,18H,3-5,8-9,11H2,1-2H3
InChIKeyFUPVZZSTFAZPTL-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.99
Rot. Bonds6

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 133271890) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID133271890
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCc1nc(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C17H22N4O5S/c1-12-13(2)26-17(19-12)11-18-15-7-6-14(10-16(15)21(22)23)27(24,25)20-8-4-3-5-9-20/h6-7,10,18H,3-5,8-9,11H2,1-2H3
InChIKeyFUPVZZSTFAZPTL-UHFFFAOYSA-N
XLogP2.99
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
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-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 133342106
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133480247
4,6-dimethyl-3-[(2-nitro-4-piperidin-1-ylsulfonylanilino)methyl]-1H-pyridin-2-one
CID 18095821
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 24632050
2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 87043559
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 133271890) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is Cc1nc(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is FUPVZZSTFAZPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-12-13(2)26-17(19-12)11-18-15-7-6-14(10-16(15)21(22)23)27(24,25)20-8-4-3-5-9-20/h6-7,10,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 394.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 133271890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).