N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride

C17H22Cl2N4O5S — CID 119616375

IUPACN-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
SMILESCOc1cc(C(=O)NC(CN)C2CC2)c([N+](=O)[O-])cc1OCc1cscn1.Cl.Cl
InChIInChI=1S/C17H20N4O5S.2ClH/c1-25-15-4-12(17(22)20-13(6-18)10-2-3-10)14(21(23)24)5-16(15)26-7-11-8-27-9-19-11;;/h4-5,8-10,13H,2-3,6-7,18H2,1H3,(H,20,22);2*1H
InChIKeyZNQYCHQSCZJKPQ-UHFFFAOYSA-N
MW465.36 g/mol
LogP2.95
Rot. Bonds9

About N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride

N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride (PubChem CID 119616375) has the molecular formula C17H22Cl2N4O5S and a molecular weight of 465.36 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
PubChem CID119616375
Molecular FormulaC17H22Cl2N4O5S
Molecular Weight465.36 g/mol
Exact Mass464.07
IUPAC NameN-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
SMILESCOc1cc(C(=O)NC(CN)C2CC2)c([N+](=O)[O-])cc1OCc1cscn1.Cl.Cl
InChIInChI=1S/C17H20N4O5S.2ClH/c1-25-15-4-12(17(22)20-13(6-18)10-2-3-10)14(21(23)24)5-16(15)26-7-11-8-27-9-19-11;;/h4-5,8-10,13H,2-3,6-7,18H2,1H3,(H,20,22);2*1H
InChIKeyZNQYCHQSCZJKPQ-UHFFFAOYSA-N
XLogP2.95
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-amino-1-cyclohexylethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 119591240
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 43311669
5-methoxy-N-[3-(methylamino)propyl]-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride
CID 119432907
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 51125348
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551198
1,4-diazepan-1-yl-[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119417426
N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide
CID 104783824
N-(2-amino-1-cyclopropylethyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119615656
N-(2-amino-1-cyclohexylethyl)-2-methoxy-5-nitrobenzamide;hydrochloride
CID 119591922
N-(2-amino-1-cyclohexylethyl)-4-methoxy-3-nitrobenzamide;hydrochloride
CID 119591436
N-(2-amino-1-cyclopropylethyl)-2-nitrobenzamide
CID 65188581
N-(2-amino-1-cyclopropylethyl)-2,4-dimethoxybenzamide;hydrochloride
CID 119614737

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride (CID 119616375) is N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride is COc1cc(C(=O)NC(CN)C2CC2)c([N+](=O)[O-])cc1OCc1cscn1.Cl.Cl.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride?
The InChIKey is ZNQYCHQSCZJKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S.2ClH/c1-25-15-4-12(17(22)20-13(6-18)10-2-3-10)14(21(23)24)5-16(15)26-7-11-8-27-9-19-11;;/h4-5,8-10,13H,2-3,6-7,18H2,1H3,(H,20,22);2*1H.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride?
N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride has a molecular weight of 465.36 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzamide;dihydrochloride is sourced from PubChem (CID 119616375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).