2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide

C18H14N4O5S — CID 4739458

IUPAC2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H14N4O5S/c19-18-21-15(10-1-4-12(5-2-10)22(24)25)16(28-18)17(23)20-11-3-6-13-14(9-11)27-8-7-26-13/h1-6,9H,7-8H2,(H2,19,21)(H,20,23)
InChIKeyGCDWOUUBQKEBRM-UHFFFAOYSA-N
MW398.40 g/mol
LogP3.32
Rot. Bonds4

About 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide

2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 4739458) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
PubChem CID4739458
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC Name2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H14N4O5S/c19-18-21-15(10-1-4-12(5-2-10)22(24)25)16(28-18)17(23)20-11-3-6-13-14(9-11)27-8-7-26-13/h1-6,9H,7-8H2,(H2,19,21)(H,20,23)
InChIKeyGCDWOUUBQKEBRM-UHFFFAOYSA-N
XLogP3.32
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.32
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

2-amino-N-(2-chlorophenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 1069355
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 166792153
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 42150971
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-iodo-5-nitrobenzamide
CID 38884952
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitrobenzamide
CID 1370156
2-amino-N-(4-methoxy-3-nitrophenyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 39115643
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80619134
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 47220492
2-anilino-N-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 3919463
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 75396049
N-(1,3-benzodioxol-5-yl)-2-benzyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 24505672
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2966748

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide (CID 4739458) is 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide is Nc1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is GCDWOUUBQKEBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c19-18-21-15(10-1-4-12(5-2-10)22(24)25)16(28-18)17(23)20-11-3-6-13-14(9-11)27-8-7-26-13/h1-6,9H,7-8H2,(H2,19,21)(H,20,23).
What are the key properties of 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide?
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 398.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 4739458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).