N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide

C23H28N4O2S2 — CID 159195963

IUPACN-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)Nc1ccccc1N
InChIInChI=1S/C23H28N4O2S2/c1-15(2)14-19-21(27-23(31-19)22-25-12-13-30-22)18(28)10-4-3-5-11-20(29)26-17-9-7-6-8-16(17)24/h6-9,12-13,15H,3-5,10-11,14,24H2,1-2H3,(H,26,29)
InChIKeyYNPGNJSKCWOMQB-UHFFFAOYSA-N
MW456.64 g/mol
LogP5.82
Rot. Bonds11

About N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide

N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide (PubChem CID 159195963) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide
PubChem CID159195963
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC NameN-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)Nc1ccccc1N
InChIInChI=1S/C23H28N4O2S2/c1-15(2)14-19-21(27-23(31-19)22-25-12-13-30-22)18(28)10-4-3-5-11-20(29)26-17-9-7-6-8-16(17)24/h6-9,12-13,15H,3-5,10-11,14,24H2,1-2H3,(H,26,29)
InChIKeyYNPGNJSKCWOMQB-UHFFFAOYSA-N
XLogP5.82
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide?
The IUPAC name of N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide (CID 159195963) is N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide.
What is the SMILES notation for N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide?
The canonical SMILES for N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide is CC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)Nc1ccccc1N.
What is the InChIKey of N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide?
The InChIKey is YNPGNJSKCWOMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-15(2)14-19-21(27-23(31-19)22-25-12-13-30-22)18(28)10-4-3-5-11-20(29)26-17-9-7-6-8-16(17)24/h6-9,12-13,15H,3-5,10-11,14,24H2,1-2H3,(H,26,29).
What are the key properties of N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide?
N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide has a molecular weight of 456.64 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-7-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide is sourced from PubChem (CID 159195963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).