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

C17H23N5O3 — CID 56786790

IUPACN-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine
SMILESCc1nc(CN2CCC(CNc3ncccc3[N+](=O)[O-])CC2)oc1C
InChIInChI=1S/C17H23N5O3/c1-12-13(2)25-16(20-12)11-21-8-5-14(6-9-21)10-19-17-15(22(23)24)4-3-7-18-17/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,18,19)
InChIKeyCLRXIDHMKPIPCY-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.92
Rot. Bonds6

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

N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine (PubChem CID 56786790) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine
PubChem CID56786790
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC NameN-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine
SMILESCc1nc(CN2CCC(CNc3ncccc3[N+](=O)[O-])CC2)oc1C
InChIInChI=1S/C17H23N5O3/c1-12-13(2)25-16(20-12)11-21-8-5-14(6-9-21)10-19-17-15(22(23)24)4-3-7-18-17/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,18,19)
InChIKeyCLRXIDHMKPIPCY-UHFFFAOYSA-N
XLogP2.92
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.92
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

N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339346
3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 62350491
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-4-methylpyrimidin-2-amine
CID 133309903
4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]pyrimidine-5-carboxylic acid
CID 146134528
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
CID 43081483
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitropyridin-2-amine
CID 115599538
N-(cyclopropylmethyl)-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 133441803
3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
CID 71008351
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 136519450
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 86791745

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine (CID 56786790) is N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine is Cc1nc(CN2CCC(CNc3ncccc3[N+](=O)[O-])CC2)oc1C.
What is the InChIKey of N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine?
The InChIKey is CLRXIDHMKPIPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-12-13(2)25-16(20-12)11-21-8-5-14(6-9-21)10-19-17-15(22(23)24)4-3-7-18-17/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,18,19).
What are the key properties of N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine?
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine has a molecular weight of 345.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 56786790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).