N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide

C21H25N5O3S — CID 25334641

IUPACN-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide
SMILESCC(C)c1ccc(-c2csc(NC(=O)CCn3cnc([N+](=O)[O-])c3)n2)c(C(C)C)c1
InChIInChI=1S/C21H25N5O3S/c1-13(2)15-5-6-16(17(9-15)14(3)4)18-11-30-21(23-18)24-20(27)7-8-25-10-19(22-12-25)26(28)29/h5-6,9-14H,7-8H2,1-4H3,(H,23,24,27)
InChIKeyFEMDTWROPIHSKH-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.19
Rot. Bonds8

About N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide

N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide (PubChem CID 25334641) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide
PubChem CID25334641
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide
SMILESCC(C)c1ccc(-c2csc(NC(=O)CCn3cnc([N+](=O)[O-])c3)n2)c(C(C)C)c1
InChIInChI=1S/C21H25N5O3S/c1-13(2)15-5-6-16(17(9-15)14(3)4)18-11-30-21(23-18)24-20(27)7-8-25-10-19(22-12-25)26(28)29/h5-6,9-14H,7-8H2,1-4H3,(H,23,24,27)
InChIKeyFEMDTWROPIHSKH-UHFFFAOYSA-N
XLogP5.19
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide (CID 25334641) is N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide is CC(C)c1ccc(-c2csc(NC(=O)CCn3cnc([N+](=O)[O-])c3)n2)c(C(C)C)c1.
What is the InChIKey of N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide?
The InChIKey is FEMDTWROPIHSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13(2)15-5-6-16(17(9-15)14(3)4)18-11-30-21(23-18)24-20(27)7-8-25-10-19(22-12-25)26(28)29/h5-6,9-14H,7-8H2,1-4H3,(H,23,24,27).
What are the key properties of N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide?
N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide has a molecular weight of 427.53 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-di(propan-2-yl)phenyl]-1,3-thiazol-2-yl]-3-(4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 25334641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).