N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine

C12H17N3O2S — CID 100615398

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine
SMILESC[C@@H](Nc1ncc([N+](=O)[O-])s1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H17N3O2S/c1-7(10-5-8-2-3-9(10)4-8)14-12-13-6-11(18-12)15(16)17/h6-10H,2-5H2,1H3,(H,13,14)/t7-,8+,9+,10-/m1/s1
InChIKeyMNDUFYGMJAZUIU-XFWSIPNHSA-N
MW267.35 g/mol
LogP3.29
Rot. Bonds4

About N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 100615398) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine
PubChem CID100615398
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine
SMILESC[C@@H](Nc1ncc([N+](=O)[O-])s1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H17N3O2S/c1-7(10-5-8-2-3-9(10)4-8)14-12-13-6-11(18-12)15(16)17/h6-10H,2-5H2,1H3,(H,13,14)/t7-,8+,9+,10-/m1/s1
InChIKeyMNDUFYGMJAZUIU-XFWSIPNHSA-N
XLogP3.29
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-nitropyridin-2-amine
CID 98871144
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine
CID 62100526
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoropyrimidin-2-amine
CID 112703061
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1,4-dimethylimidazol-2-amine
CID 106557760
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline
CID 65341723
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-chloropyridin-2-amine
CID 43098628
N-(2,2-dimethylcyclopropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770701
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160232
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 98219945
N-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-5-nitro-1,3-thiazol-2-amine
CID 124624392
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-4-methylpyridin-2-amine
CID 114869144
6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N,N-dimethylpyridine-3-carboxamide
CID 79764561

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine (CID 100615398) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine is C[C@@H](Nc1ncc([N+](=O)[O-])s1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is MNDUFYGMJAZUIU-XFWSIPNHSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-7(10-5-8-2-3-9(10)4-8)14-12-13-6-11(18-12)15(16)17/h6-10H,2-5H2,1H3,(H,13,14)/t7-,8+,9+,10-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 267.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 100615398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).