4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine

C11H18N4O3S — CID 19827638

IUPAC4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine
SMILESNCCCCc1nc(N2CCOCC2)sc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3S/c12-4-2-1-3-9-10(15(16)17)19-11(13-9)14-5-7-18-8-6-14/h1-8,12H2
InChIKeyCIRMTGDYDOLROG-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.17
Rot. Bonds6

About 4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine

4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine (PubChem CID 19827638) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine.

Molecular Properties

Compound Name4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine
PubChem CID19827638
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine
SMILESNCCCCc1nc(N2CCOCC2)sc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3S/c12-4-2-1-3-9-10(15(16)17)19-11(13-9)14-5-7-18-8-6-14/h1-8,12H2
InChIKeyCIRMTGDYDOLROG-UHFFFAOYSA-N
XLogP1.17
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine?
The IUPAC name of 4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine (CID 19827638) is 4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine.
What is the SMILES notation for 4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine?
The canonical SMILES for 4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine is NCCCCc1nc(N2CCOCC2)sc1[N+](=O)[O-].
What is the InChIKey of 4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine?
The InChIKey is CIRMTGDYDOLROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c12-4-2-1-3-9-10(15(16)17)19-11(13-9)14-5-7-18-8-6-14/h1-8,12H2.
What are the key properties of 4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine?
4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine has a molecular weight of 286.36 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-yl-5-nitro-1,3-thiazol-4-yl)butan-1-amine is sourced from PubChem (CID 19827638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).