5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine

C12H20N4O2S — CID 106643102

IUPAC5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)N(CC1CCCNC1)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H20N4O2S/c1-9(2)15(8-10-4-3-5-13-6-10)12-14-7-11(19-12)16(17)18/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyNUJSWECBDFRXPM-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.27
Rot. Bonds5

About 5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine

5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 106643102) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine
PubChem CID106643102
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)N(CC1CCCNC1)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H20N4O2S/c1-9(2)15(8-10-4-3-5-13-6-10)12-14-7-11(19-12)16(17)18/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyNUJSWECBDFRXPM-UHFFFAOYSA-N
XLogP2.27
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-3-amine
CID 106643092
3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine
CID 106643160
5-bromo-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643222
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643018
5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643084
N-(piperidin-3-ylmethyl)-N-propan-2-ylpyrazin-2-amine
CID 106643250
5-fluoro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine
CID 106642977
5-nitro-2-[(3S)-piperidin-3-yl]oxy-1,3-thiazole
CID 102771875
N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine
CID 102771398
N-propan-2-yl-N-(pyrrolidin-3-ylmethyl)-1,3-thiazol-2-amine
CID 83839704
N-methyl-3-nitro-N-[[(3R)-piperidin-3-yl]methyl]pyridin-2-amine
CID 97164455
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine (CID 106643102) is 5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine is CC(C)N(CC1CCCNC1)c1ncc([N+](=O)[O-])s1.
What is the InChIKey of 5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is NUJSWECBDFRXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9(2)15(8-10-4-3-5-13-6-10)12-14-7-11(19-12)16(17)18/h7,9-10,13H,3-6,8H2,1-2H3.
What are the key properties of 5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine?
5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 284.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 106643102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).