N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine

C15H17N3O3S — CID 671903

IUPACN-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine
SMILESCN(C[C@H]1CCCO1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C15H17N3O3S/c1-17(9-13-3-2-8-21-13)15-16-14(10-22-15)11-4-6-12(7-5-11)18(19)20/h4-7,10,13H,2-3,8-9H2,1H3/t13-/m1/s1
InChIKeyKBXUAMHHJMNMHD-CYBMUJFWSA-N
MW319.39 g/mol
LogP3.33
Rot. Bonds5

About N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine

N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 671903) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine
PubChem CID671903
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine
SMILESCN(C[C@H]1CCCO1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C15H17N3O3S/c1-17(9-13-3-2-8-21-13)15-16-14(10-22-15)11-4-6-12(7-5-11)18(19)20/h4-7,10,13H,2-3,8-9H2,1H3/t13-/m1/s1
InChIKeyKBXUAMHHJMNMHD-CYBMUJFWSA-N
XLogP3.33
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
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

N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 133271782
2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1175912
4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 3189591
2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1172683
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30669342
N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133274078
[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
CID 61431805
N-methyl-6-nitro-N-(oxan-2-ylmethyl)quinolin-2-amine
CID 133271741
6-chloro-N-methyl-3-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 61435734
4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 7124782
2-chloro-N-(oxolan-2-ylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173521
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3189646

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine (CID 671903) is N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine is CN(C[C@H]1CCCO1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is KBXUAMHHJMNMHD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-17(9-13-3-2-8-21-13)15-16-14(10-22-15)11-4-6-12(7-5-11)18(19)20/h4-7,10,13H,2-3,8-9H2,1H3/t13-/m1/s1.
What are the key properties of N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine?
N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 319.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 671903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).